[ { "key": "MBPCTMYE", "version": 179, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/MBPCTMYE", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/MBPCTMYE", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/XY4QCAZU", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "MBPCTMYE", "version": 179, "parentItem": "XY4QCAZU", "itemType": "attachment", "linkMode": "imported_file", "title": "Zhou et al. - 2019 - An Analytical Bond Order Potential for Mg-H System.pdf", "accessDate": "", "url": "", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Zhou et al. - 2019 - An Analytical Bond Order Potential for Mg-H System.pdf", "md5": "5c4ebfe9267f73bd14b31a254bcc7380", "mtime": 1555965310000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T20:35:10Z", "dateModified": "2019-04-22T20:35:10Z" } }, { "key": "ECRM9MNS", "version": 174, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/ECRM9MNS", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/ECRM9MNS", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/CKP7DPYT", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "ECRM9MNS", "version": 174, "parentItem": "CKP7DPYT", "itemType": "attachment", "linkMode": "imported_file", "title": "Wood et al. - 2017 - Nanointerface-Driven Reversible Hydrogen Storage i.pdf", "accessDate": "", "url": "", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Wood et al. - 2017 - Nanointerface-Driven Reversible Hydrogen Storage i.pdf", "md5": "a12686c79674d99225bbf1dc5565ffd6", "mtime": 1555964901000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T20:28:21Z", "dateModified": "2019-04-22T20:28:21Z" } }, { "key": "UD4EA888", "version": 145, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/UD4EA888", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/UD4EA888", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/LA9AIRSG", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "UD4EA888", "version": 145, "parentItem": "LA9AIRSG", "itemType": "attachment", "linkMode": "imported_url", "title": "Snapshot", "accessDate": "2019-04-22T19:38:00Z", "url": "https://pubs.rsc.org/en/content/articlelanding/2018/ee/c8ee01085d#!divAbstract", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "c8ee01085d.html", "md5": "6a299f4e7e3929f267e7132a010f895a", "mtime": 1555961880000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:38:00Z", "dateModified": "2019-04-22T19:38:00Z" } }, { "key": "XITCHD35", "version": 150, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/XITCHD35", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/XITCHD35", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/LA9AIRSG", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "XITCHD35", "version": 150, "parentItem": "LA9AIRSG", "itemType": "attachment", "linkMode": "imported_url", "title": "Full Text PDF", "accessDate": "2019-04-22T19:37:57Z", "url": "https://pubs.rsc.org/en/content/articlepdf/2018/ee/c8ee01085d", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Allendorf et al. - 2018 - An assessment of strategies for the development of.pdf", "md5": "214b8f593f87b65d047014d58584f24a", "mtime": 1555961877000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:57Z", "dateModified": "2019-04-22T19:37:57Z" } }, { "key": "245UNNY4", "version": 127, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/245UNNY4", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/245UNNY4", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/XY4QCAZU", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "245UNNY4", "version": 127, "parentItem": "XY4QCAZU", "itemType": "attachment", "linkMode": "linked_url", "title": "PubMed entry", "accessDate": "2019-04-22T19:37:55Z", "url": "http://www.ncbi.nlm.nih.gov/pubmed/30644619", "note": "", "contentType": "text/html", "charset": "", "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:55Z", "dateModified": "2019-04-22T19:37:55Z" } }, { "key": "XY4QCAZU", "version": 126, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/XY4QCAZU", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/XY4QCAZU", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Zhou et al.", "parsedDate": "2019-01-14", "numChildren": 2 }, "data": { "key": "XY4QCAZU", "version": 126, "itemType": "journalArticle", "title": "An Analytical Bond Order Potential for Mg-H Systems", "creators": [ { "creatorType": "author", "firstName": "Xiaowang", "lastName": "Zhou" }, { "creatorType": "author", "firstName": "Shinyoung", "lastName": "Kang" }, { "creatorType": "author", "firstName": "Tae Wook", "lastName": "Heo" }, { "creatorType": "author", "firstName": "Brandon C.", "lastName": "Wood" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Mark D.", "lastName": "Allendorf" } ], "abstractNote": "Magnesium-based materials provide some of the highest capacities for solid-state hydrogen storage. However, efforts to improve their performance rely on a comprehensive understanding of thermodynamic and kinetic limitations at various stages of (de)hydrogenation. Part of the complexity arises from the fact that unlike interstitial metal hydrides that retain the same crystal structures of the underlying metals, MgH2 and other magnesium-based hydrides typically undergo dehydrogenation reactions that are coupled to a structural phase transformation. As a first step towards enabling molecular dynamics studies of thermodynamics, kinetics, and (de)hydrogenation mechanisms of Mg-based solid-state hydrogen storage materials with changing crystal structures, we have developed an analytical bond order potential for Mg-H systems. We demonstrate that our potential accurately reproduces property trends of a variety of elemental and compound configurations with different coordinations, including small clusters and bulk lattices. More importantly, we show that our potential captures the relevant (de)hydrogenation chemical reactions 2H (gas)→H2 (gas) and 2H (gas)+Mg (hcp)→MgH2 (rutile) within molecular dynamics simulations. This verifies that our potential correctly prescribes the lowest Gibbs free energies to the equilibrium H2 and MgH2 phases as compared to other configurations. It also indicates that our molecular dynamics methods can directly reveal atomic processes of (de)hydrogenation of the Mg-H systems.", "publicationTitle": "Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry", "publisher": "", "place": "", "date": "Jan 14, 2019", "volume": "", "issue": "", "section": "", "partNumber": "", "partTitle": "", "pages": "", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Chemphyschem", "DOI": "10.1002/cphc.201800991", "citationKey": "", "url": "", "accessDate": "", "PMID": "", "PMCID": "", "ISSN": "1439-7641", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "eng", "libraryCatalog": "PubMed", "callNumber": "", "rights": "", "extra": "PMID: 30644619", "tags": [ { "tag": "interatomic potential", "type": 1 }, { "tag": "kinetics", "type": 1 }, { "tag": "molecular dynamics", "type": 1 }, { "tag": "thermodynamics", "type": 1 } ], "collections": [ "BCVQ7RBP" ], "relations": {}, "dateAdded": "2019-04-22T19:37:55Z", "dateModified": "2019-04-22T19:37:55Z" } }, { "key": "J4CETAEW", "version": 140, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/J4CETAEW", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/J4CETAEW", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/NW6W44U4", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "J4CETAEW", "version": 140, "parentItem": "NW6W44U4", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text Snapshot", "accessDate": "2019-04-22T19:37:54Z", "url": "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.8b04021", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "acs.jpcc.html", "md5": "3f59a31ee87748148accc5a0b9917d9f", "mtime": 1555961874000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:54Z", "dateModified": "2019-04-22T19:37:54Z" } }, { "key": "LA9AIRSG", "version": 162, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/LA9AIRSG", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/LA9AIRSG", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Allendorf et al.", "parsedDate": "2018-10-10", "numChildren": 2 }, "data": { "key": "LA9AIRSG", "version": 162, "itemType": "journalArticle", "title": "An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage", "creators": [ { "creatorType": "author", "firstName": "Mark D.", "lastName": "Allendorf" }, { "creatorType": "author", "firstName": "Zeric", "lastName": "Hulvey" }, { "creatorType": "author", "firstName": "Thomas", "lastName": "Gennett" }, { "creatorType": "author", "firstName": "Alauddin", "lastName": "Ahmed" }, { "creatorType": "author", "firstName": "Tom", "lastName": "Autrey" }, { "creatorType": "author", "firstName": "Jeffrey", "lastName": "Camp" }, { "creatorType": "author", "firstName": "Eun Seon", "lastName": "Cho" }, { "creatorType": "author", "firstName": "Hiroyasu", "lastName": "Furukawa" }, { "creatorType": "author", "firstName": "Maciej", "lastName": "Haranczyk" }, { "creatorType": "author", "firstName": "Martin", "lastName": "Head-Gordon" }, { "creatorType": "author", "firstName": "Sohee", "lastName": "Jeong" }, { "creatorType": "author", "firstName": "Abhi", "lastName": "Karkamkar" }, { "creatorType": "author", "firstName": "Di-Jia", "lastName": "Liu" }, { "creatorType": "author", "firstName": "Jeffrey R.", "lastName": "Long" }, { "creatorType": "author", "firstName": "Katie R.", "lastName": "Meihaus" }, { "creatorType": "author", "firstName": "Iffat H.", "lastName": "Nayyar" }, { "creatorType": "author", "firstName": "Roman", "lastName": "Nazarov" }, { "creatorType": "author", "firstName": "Donald J.", "lastName": "Siegel" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Jeffrey J.", "lastName": "Urban" }, { "creatorType": "author", "firstName": "Srimukh Prasad", "lastName": "Veccham" }, { "creatorType": "author", "firstName": "Brandon C.", "lastName": "Wood" } ], "abstractNote": "Nanoporous adsorbents are a diverse category of solid-state materials that hold considerable promise for vehicular hydrogen storage. Although impressive storage capacities have been demonstrated for several materials, particularly at cryogenic temperatures, materials meeting all of the targets established by the U.S. Department of Energy have yet to be identified. In this Perspective, we provide an overview of the major known and proposed strategies for hydrogen adsorbents, with the aim of guiding ongoing research as well as future new storage concepts. The discussion of each strategy includes current relevant literature, strengths and weaknesses, and outstanding challenges that preclude implementation. We consider in particular metal–organic frameworks (MOFs), including surface area/volume tailoring, open metal sites, and the binding of multiple H2 molecules to a single metal site. Two related classes of porous framework materials, covalent organic frameworks (COFs) and porous aromatic frameworks (PAFs), are also discussed, as are graphene and graphene oxide and doped porous carbons. We additionally introduce criteria for evaluating the merits of a particular materials design strategy. Computation has become an important tool in the discovery of new storage materials, and a brief introduction to the benefits and limitations of computational predictions of H2 physisorption is therefore presented. Finally, considerations for the synthesis and characterization of hydrogen storage adsorbents are discussed.", "publicationTitle": "Energy & Environmental Science", "publisher": "", "place": "", "date": "2018-10-10", "volume": "11", "issue": "10", "section": "", "partNumber": "", "partTitle": "", "pages": "2784-2812", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Energy Environ. Sci.", "DOI": "10.1039/C8EE01085D", "citationKey": "", "url": "https://pubs.rsc.org/en/content/articlelanding/2018/ee/c8ee01085d", "accessDate": "2019-04-22T19:37:51Z", "PMID": "", "PMCID": "", "ISSN": "1754-5706", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "en", "libraryCatalog": "pubs.rsc.org", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "9BQ75U36" ], "relations": {}, "dateAdded": "2019-04-22T19:37:51Z", "dateModified": "2019-04-22T19:37:51Z" } }, { "key": "FKRQHMTR", "version": 137, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/FKRQHMTR", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/FKRQHMTR", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/493CTTF4", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "FKRQHMTR", "version": 137, "parentItem": "493CTTF4", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text Snapshot", "accessDate": "2019-04-22T19:37:50Z", "url": "https://pubs.acs.org/doi/full/10.1021/acs.chemmater.8b00305", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "acs.chemmater.html", "md5": "1d54e0369a36d4dc2f9426a08e809e7f", "mtime": 1555961869000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:50Z", "dateModified": "2019-04-22T19:37:50Z" } }, { "key": "3PG32ET7", "version": 128, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/3PG32ET7", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/3PG32ET7", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/NW6W44U4", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "3PG32ET7", "version": 128, "parentItem": "NW6W44U4", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text PDF w/ Links", "accessDate": "2019-04-22T19:37:50Z", "url": "https://pubs.acs.org/doi/pdfplus/10.1021/acs.jpcc.8b04021", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Camp et al. - 2018 - Critical Factors in Computational Characterization.pdf", "md5": "df573b7dc1da757da3971c564f8d6bff", "mtime": 1555961869000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:50Z", "dateModified": "2019-04-22T19:37:50Z" } }, { "key": "NW6W44U4", "version": 164, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/NW6W44U4", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/NW6W44U4", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Camp et al.", "parsedDate": "2018-08-23", "numChildren": 2 }, "data": { "key": "NW6W44U4", "version": 164, "itemType": "journalArticle", "title": "Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks", "creators": [ { "creatorType": "author", "firstName": "Jeffrey", "lastName": "Camp" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Mark D.", "lastName": "Allendorf" }, { "creatorType": "author", "firstName": "David", "lastName": "Prendergast" }, { "creatorType": "author", "firstName": "Maciej", "lastName": "Haranczyk" } ], "abstractNote": "Inconsistencies in high-pressure H2 adsorption data and a lack of comparative experiment–theory studies have made the evaluation of both new and existing metal–organic frameworks (MOFs) challenging in the context of hydrogen storage applications. In this work, we performed grand canonical Monte Carlo (GCMC) simulations in nearly 500 experimentally refined MOF structures to examine the variance in simulation results because of the equation of state, H2 potential, and the effect of density functional theory structural optimization. We find that hydrogen capacity at 77 K and 100 bar, as well as hydrogen 100-to-5 bar deliverable capacity, is correlated more strongly with the MOF pore volume than with the MOF surface area (the latter correlation is known as the Chahine’s rule). The tested methodologies provide consistent rankings of materials. In addition, four prototypical MOFs (MOF-74, CuBTC, ZIF-8, and MOF-5) with a range of surface areas, pore structures, and surface chemistries, representative of promising adsorbents for hydrogen storage, are evaluated in detail with both GCMC simulations and experimental measurements. Simulations with a three-site classical potential for H2 agree best with our experimental data except in the case of MOF-5, in which H2 adsorption is best replicated with a five-site potential. However, for the purpose of ranking materials, these two choices for H2 potential make little difference. More significantly, 100 bar loading estimates based on more accurate equations of state for the vapor–liquid equilibrium yield the best comparisons with the experiment.", "publicationTitle": "The Journal of Physical Chemistry C", "publisher": "", "place": "", "date": "August 23, 2018", "volume": "122", "issue": "33", "section": "", "partNumber": "", "partTitle": "", "pages": "18957-18967", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J. Phys. Chem. C", "DOI": "10.1021/acs.jpcc.8b04021", "citationKey": "", "url": "https://doi.org/10.1021/acs.jpcc.8b04021", "accessDate": "2019-04-22T19:37:47Z", "PMID": "", "PMCID": "", "ISSN": "1932-7447", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "9BQ75U36" ], "relations": {}, "dateAdded": "2019-04-22T19:37:47Z", "dateModified": "2019-04-22T19:37:47Z" } }, { "key": "WI876SUJ", "version": 148, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/WI876SUJ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/WI876SUJ", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/BV4F7FEQ", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "WI876SUJ", "version": 148, "parentItem": "BV4F7FEQ", "itemType": "attachment", "linkMode": "imported_url", "title": "Snapshot", "accessDate": "2019-04-22T19:37:47Z", "url": "https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07776a#!divAbstract", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "c7cp07776a.html", "md5": "e908df7c2c080fe333b31dcf8f48c9a9", "mtime": 1555961867000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:47Z", "dateModified": "2019-04-22T19:37:47Z" } }, { "key": "AL35DK9T", "version": 133, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/AL35DK9T", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/AL35DK9T", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/493CTTF4", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "AL35DK9T", "version": 133, "parentItem": "493CTTF4", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text PDF w/ Links", "accessDate": "2019-04-22T19:37:46Z", "url": "https://pubs.acs.org/doi/pdfplus/10.1021/acs.chemmater.8b00305", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Carr et al. - 2018 - Anomalous H2 Desorption Rate of NaAlH4 Confined in.pdf", "md5": "e74ddc64334a7ec198d539f3f62545eb", "mtime": 1555961866000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:46Z", "dateModified": "2019-04-22T19:37:46Z" } }, { "key": "DAGJIFJQ", "version": 136, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/DAGJIFJQ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/DAGJIFJQ", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/BV4F7FEQ", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "DAGJIFJQ", "version": 136, "parentItem": "BV4F7FEQ", "itemType": "attachment", "linkMode": "imported_url", "title": "Full Text PDF", "accessDate": "2019-04-22T19:37:45Z", "url": "https://pubs.rsc.org/en/content/articlepdf/2018/cp/c7cp07776a", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Jensen et al. - 2018 - Hydrogenation properties of lithium and sodium hyd.pdf", "md5": "7d359f503f0d33bba66b4d6943f9096d", "mtime": 1555961865000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:45Z", "dateModified": "2019-04-22T19:37:45Z" } }, { "key": "493CTTF4", "version": 166, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/493CTTF4", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/493CTTF4", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Carr et al.", "parsedDate": "2018-05-08", "numChildren": 2 }, "data": { "key": "493CTTF4", "version": 166, "itemType": "journalArticle", "title": "Anomalous H2 Desorption Rate of NaAlH4 Confined in Nitrogen-Doped Nanoporous Carbon Frameworks", "creators": [ { "creatorType": "author", "firstName": "Christopher L.", "lastName": "Carr" }, { "creatorType": "author", "firstName": "Waruni", "lastName": "Jayawardana" }, { "creatorType": "author", "firstName": "Hongyang", "lastName": "Zou" }, { "creatorType": "author", "firstName": "James L.", "lastName": "White" }, { "creatorType": "author", "firstName": "Farid", "lastName": "El Gabaly" }, { "creatorType": "author", "firstName": "Mark S.", "lastName": "Conradi" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Mark D.", "lastName": "Allendorf" }, { "creatorType": "author", "firstName": "Eric H.", "lastName": "Majzoub" } ], "abstractNote": "Confining NaAlH4 in nanoporous carbon scaffolds is known to alter the sorption kinetics and/or pathways of the characteristic bulk hydride reactions through interaction with the framework at the interface, increased specific surface area of the resulting nanoparticles, decreased hydrogen diffusion distances, and prevention of phase segregation. Although the nanosize effects have been well studied, the influence of the carbon scaffold surface chemistry remains unclear. Here we compare the hydrogen sorption characteristics of NaAlH4 confined by melt infiltration in nitrogen-doped/undoped ordered nanoporous carbon of two different geometries. 23Na and 27Al MAS NMR, N2 sorption, and PXRD verify NaAlH4 was successfully confined and remains intact in the carbon nanopores after infiltration. Both the N-doped/undoped nanoconfined systems demonstrate improved reversibility in relation to the bulk hydride during hydrogen desorption/absorption cycling. Isothermal kinetic measurements indicate a lowering of the activation energy for H2 desorption by as much as 70 kJ/mol in N-doped frameworks, far larger than the reduction in carbon-only frameworks. Most interestingly, this dramatic lowering of the activation energy is accompanied by an unexpected and anomalously low NaAlH4 desorption rate in the N-doped frameworks. This suggests that the framework surface chemistry plays an important role in the desorption process and that the rate limiting step for desorption may be associated with interactions of the hydride and host surface. Our results indicate that functionalization of carbon scaffold surface chemistry with heteroatoms provides a powerful method of altering the characteristic hydrogen sorption properties of confined metal hydride systems. This technique may prove beneficial in the path to a viable metal hydride-based hydrogen storage system.", "publicationTitle": "Chemistry of Materials", "publisher": "", "place": "", "date": "May 8, 2018", "volume": "30", "issue": "9", "section": "", "partNumber": "", "partTitle": "", "pages": "2930-2938", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Chem. Mater.", "DOI": "10.1021/acs.chemmater.8b00305", "citationKey": "", "url": "https://doi.org/10.1021/acs.chemmater.8b00305", "accessDate": "2019-04-22T19:37:44Z", "PMID": "", "PMCID": "", "ISSN": "0897-4756", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "DAZ5BPKQ" ], "relations": {}, "dateAdded": "2019-04-22T19:37:44Z", "dateModified": "2019-04-22T19:37:44Z" } }, { "key": "QLUCVB56", "version": 143, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/QLUCVB56", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/QLUCVB56", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/5GPRKUK2", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "QLUCVB56", "version": 143, "parentItem": "5GPRKUK2", "itemType": "attachment", "linkMode": "imported_url", "title": "Snapshot", "accessDate": "2019-04-22T19:37:43Z", "url": "https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07015b#!divAbstract", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "c7cp07015b.html", "md5": "edd7e953d758a6514a19d89a0d79e9b5", "mtime": 1555961863000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:43Z", "dateModified": "2019-04-22T19:37:43Z" } }, { "key": "BV4F7FEQ", "version": 167, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/BV4F7FEQ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/BV4F7FEQ", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Jensen et al.", "parsedDate": "2018-06-13", "numChildren": 2 }, "data": { "key": "BV4F7FEQ", "version": 167, "itemType": "journalArticle", "title": "Hydrogenation properties of lithium and sodium hydride – closo-borate, [B10H10]2− and [B12H12]2−, composites", "creators": [ { "creatorType": "author", "firstName": "Steffen R. H.", "lastName": "Jensen" }, { "creatorType": "author", "firstName": "Mark", "lastName": "Paskevicius" }, { "creatorType": "author", "firstName": "Bjarne R. S.", "lastName": "Hansen" }, { "creatorType": "author", "firstName": "Anders S.", "lastName": "Jakobsen" }, { "creatorType": "author", "firstName": "Kasper T.", "lastName": "Møller" }, { "creatorType": "author", "firstName": "James L.", "lastName": "White" }, { "creatorType": "author", "firstName": "Mark D.", "lastName": "Allendorf" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Jørgen", "lastName": "Skibsted" }, { "creatorType": "author", "firstName": "Torben R.", "lastName": "Jensen" } ], "abstractNote": "The hydrogen absorption properties of metal closo-borate/metal hydride composites, M2B10H10–8MH and M2B12H12–10MH, M = Li or Na, are studied under high hydrogen pressures to understand the formation mechanism of metal borohydrides. The hydrogen storage properties of the composites have been investigated by in situ synchrotron radiation powder X-ray diffraction at p(H2) = 400 bar and by ex situ hydrogen absorption measurements at p(H2) = 526 to 998 bar. The in situ experiments reveal the formation of crystalline intermediates before metal borohydrides (MBH4) are formed. On the contrary, the M2B12H12–10MH (M = Li and Na) systems show no formation of the metal borohydride at T = 400 °C and p(H2) = 537 to 970 bar. 11B MAS NMR of the M2B10H10–8MH composites reveal that the molar ratio of LiBH4 or NaBH4 and the remaining B species is 1 : 0.63 and 1 : 0.21, respectively. Solution and solid-state 11B NMR spectra reveal new intermediates with a B : H ratio close to 1 : 1. Our results indicate that the M2B10H10 (M = Li, Na) salts display a higher reactivity towards hydrogen in the presence of metal hydrides compared to the corresponding [B12H12]2− composites, which represents an important step towards understanding the factors that determine the stability and reversibility of high hydrogen capacity metal borohydrides for hydrogen storage.", "publicationTitle": "Physical Chemistry Chemical Physics", "publisher": "", "place": "", "date": "2018-06-13", "volume": "20", "issue": "23", "section": "", "partNumber": "", "partTitle": "", "pages": "16266-16275", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Phys. Chem. Chem. Phys.", "DOI": "10.1039/C7CP07776A", "citationKey": "", "url": "https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07776a", "accessDate": "2019-04-22T19:37:41Z", "PMID": "", "PMCID": "", "ISSN": "1463-9084", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "en", "libraryCatalog": "pubs.rsc.org", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "DAZ5BPKQ" ], "relations": {}, "dateAdded": "2019-04-22T19:37:41Z", "dateModified": "2019-04-22T19:37:41Z" } }, { "key": "YWZDQHP2", "version": 154, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/YWZDQHP2", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/YWZDQHP2", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/A4RIU7AN", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "YWZDQHP2", "version": 154, "parentItem": "A4RIU7AN", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text Snapshot", "accessDate": "2019-04-22T19:37:40Z", "url": "https://pubs.acs.org/doi/full/10.1021/acs.jpcc.7b12046", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "acs.jpcc.html", "md5": "4541943886c16e8a543c63ddbe0d165c", "mtime": 1555961860000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:40Z", "dateModified": "2019-04-22T19:37:40Z" } }, { "key": "Z3D6DSCQ", "version": 152, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/Z3D6DSCQ", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/Z3D6DSCQ", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/GPAAJZET", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "Z3D6DSCQ", "version": 152, "parentItem": "GPAAJZET", "itemType": "attachment", "linkMode": "imported_url", "title": "Snapshot", "accessDate": "2019-04-22T19:37:40Z", "url": "https://www.osti.gov/biblio/1488803-assessing-reactivity-ticl3-tif3-hydrogen", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "1488803-assessing-reactivity-ticl3-tif3-hydrogen.html", "md5": "4f09080d50f6a95298ad1256cb35a193", "mtime": 1555961860000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:40Z", "dateModified": "2019-04-22T19:37:40Z" } }, { "key": "98CQKKWS", "version": 132, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/98CQKKWS", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/98CQKKWS", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/5GPRKUK2", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "98CQKKWS", "version": 132, "parentItem": "5GPRKUK2", "itemType": "attachment", "linkMode": "imported_url", "title": "Full Text PDF", "accessDate": "2019-04-22T19:37:40Z", "url": "https://pubs.rsc.org/en/content/articlepdf/2018/cp/c7cp07015b", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Melaet et al. - 2018 - The effect of aluminum and platinum additives on h.pdf", "md5": "ad5e8c571d61a78c01c3571b2aa6e819", "mtime": 1555961860000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:40Z", "dateModified": "2019-04-22T19:37:40Z" } }, { "key": "GPAAJZET", "version": 168, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/GPAAJZET", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/GPAAJZET", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Kang et al.", "parsedDate": "2018-07-03", "numChildren": 1 }, "data": { "key": "GPAAJZET", "version": 168, "itemType": "journalArticle", "title": "Assessing the reactivity of TiCl3 and TiF3 with hydrogen", "creators": [ { "creatorType": "author", "firstName": "S.", "lastName": "Kang" }, { "creatorType": "author", "firstName": "L. E.", "lastName": "Klebanoff" }, { "creatorType": "author", "firstName": "A. A.", "lastName": "Baker" }, { "creatorType": "author", "firstName": "D. F.", "lastName": "Cowgill" }, { "creatorType": "author", "firstName": "V.", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "J. R. I.", "lastName": "Lee" }, { "creatorType": "author", "firstName": "M. H.", "lastName": "Nielsen" }, { "creatorType": "author", "firstName": "K. G.", "lastName": "Ray" }, { "creatorType": "author", "firstName": "Y.-S.", "lastName": "Liu" }, { "creatorType": "author", "firstName": "B. C.", "lastName": "Wood" } ], "abstractNote": "The U.S. Department of Energy's Office of Scientific and Technical Information", "publicationTitle": "International Journal of Hydrogen Energy", "publisher": "", "place": "", "date": "2018/07/03", "volume": "43", "issue": "31", "section": "", "partNumber": "", "partTitle": "", "pages": "", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "", "DOI": "10.1016/j.ijhydene.2018.05.128", "citationKey": "", "url": "https://www.osti.gov/pages/biblio/1488803-assessing-reactivity-ticl3-tif3-hydrogen", "accessDate": "2019-04-22T19:37:39Z", "PMID": "", "PMCID": "", "ISSN": "0360-3199", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "English", "libraryCatalog": "www.osti.gov", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "9BQ75U36" ], "relations": {}, "dateAdded": "2019-04-22T19:37:39Z", "dateModified": "2019-04-22T19:37:39Z" } }, { "key": "5GPRKUK2", "version": 170, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/5GPRKUK2", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/5GPRKUK2", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Melaet et al.", "parsedDate": "2018-05-03", "numChildren": 2 }, "data": { "key": "5GPRKUK2", "version": 170, "itemType": "journalArticle", "title": "The effect of aluminum and platinum additives on hydrogen adsorption on mesoporous silicates", "creators": [ { "creatorType": "author", "firstName": "Gérôme", "lastName": "Melaet" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Lennie", "lastName": "Klebanoff" }, { "creatorType": "author", "firstName": "Gabor A.", "lastName": "Somorjai" } ], "abstractNote": "Recent theoretical predictions indicate that functional groups and additives could have a favorable impact on the hydrogen adsorption characteristics of sorbents; however, no definite evidence has been obtained to date and little is known about the impact of such modifications on the thermodynamics of hydrogen uptake and overall capacity. In this work, we investigate the effect of two types of additives on the cryoadsorption of hydrogen to mesoporous silica. First, Lewis and Brønsted acid sites were evaluated by grafting aluminum to the surface of mesoporous silica (MCF-17) and characterizing the resulting silicate materials’ surface area and the concentration of Brønsted and Lewis acid sites created. Heat of adsorption measurements found little influence of surface acidity on the enthalpy of hydrogen cryoadsorption. Secondly, platinum nanoparticles of 1.5 nm and 7.1 nm in diameter were loaded into MCF-17, and characterized by TEM. Hydrogen absorption measurements revealed that the addition of small amounts of metallic platinum nanoparticles increases by up to two-fold the amount of hydrogen adsorbed at liquid nitrogen temperature. Moreover, we found a direct correlation between the size of platinum particles and the amount of hydrogen stored, in favor of smaller particles.", "publicationTitle": "Physical Chemistry Chemical Physics", "publisher": "", "place": "", "date": "2018-05-03", "volume": "20", "issue": "17", "section": "", "partNumber": "", "partTitle": "", "pages": "12075-12083", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "Phys. Chem. Chem. Phys.", "DOI": "10.1039/C7CP07015B", "citationKey": "", "url": "https://pubs.rsc.org/en/content/articlelanding/2018/cp/c7cp07015b", "accessDate": "2019-04-22T19:37:37Z", "PMID": "", "PMCID": "", "ISSN": "1463-9084", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "en", "libraryCatalog": "pubs.rsc.org", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "9BQ75U36" ], "relations": {}, "dateAdded": "2019-04-22T19:37:37Z", "dateModified": "2019-04-22T19:37:37Z" } }, { "key": "PC85DXA6", "version": 141, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/PC85DXA6", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/PC85DXA6", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/A4RIU7AN", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "numChildren": 0 }, "data": { "key": "PC85DXA6", "version": 141, "parentItem": "A4RIU7AN", "itemType": "attachment", "linkMode": "imported_url", "title": "ACS Full Text PDF w/ Links", "accessDate": "2019-04-22T19:37:35Z", "url": "https://pubs.acs.org/doi/pdfplus/10.1021/acs.jpcc.7b12046", "note": "", "contentType": "application/pdf", "charset": "", "filename": "Skripov et al. - 2018 - Nuclear Magnetic Resonance Study of Anion and Cati.pdf", "md5": "b3ac0bbf13d97d9f7363282e19cb87bb", "mtime": 1555961855000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:35Z", "dateModified": "2019-04-22T19:37:35Z" } }, { "key": "A4RIU7AN", "version": 171, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/A4RIU7AN", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/A4RIU7AN", "type": "text/html" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } }, "creatorSummary": "Skripov et al.", "parsedDate": "2018-02-15", "numChildren": 2 }, "data": { "key": "A4RIU7AN", "version": 171, "itemType": "journalArticle", "title": "Nuclear Magnetic Resonance Study of Anion and Cation Reorientational Dynamics in (NH4)2B12H12", "creators": [ { "creatorType": "author", "firstName": "Alexander V.", "lastName": "Skripov" }, { "creatorType": "author", "firstName": "Roman V.", "lastName": "Skoryunov" }, { "creatorType": "author", "firstName": "Alexei V.", "lastName": "Soloninin" }, { "creatorType": "author", "firstName": "Olga A.", "lastName": "Babanova" }, { "creatorType": "author", "firstName": "Vitalie", "lastName": "Stavila" }, { "creatorType": "author", "firstName": "Terrence J.", "lastName": "Udovic" } ], "abstractNote": "Diammonium dodecahydro-closo-dodecaborate (NH4)2B12H12 is the ionic compound combining NH4+ cations and [B12H12]2– anions, both of which can exhibit high reorientational mobility. To study the dynamical properties of this material, we measured the proton NMR spectra and spin–lattice relaxation rates in (NH4)2B12H12 over the temperature range of 6–475 K. Two reorientational processes occurring at different frequency scales have been revealed. In the temperature range of 200–475 K, the proton spin–lattice relaxation data are governed by thermally activated reorientations of the icosahedral [B12H12]2– anions. This motional process is characterized by the activation energy of 486(8) meV, and the corresponding reorientational jump rate reaches ∼108 s–1 near 410 K. Below 100 K, the relaxation data are governed by the extremely fast process of NH4+ reorientations which are not “frozen out” at the NMR frequency scale down to 6 K. The experimental results in this range are described in terms of a gradual transition from the regime of low-temperature quantum dynamics (rotational tunneling of NH4 groups) to the regime of classical jump reorientations of NH4 groups with an activation energy of 26.5 meV. Our study offers physical insights into the rich dynamical behavior of (NH4)2B12H12 on an atomic level, providing a link between the microscopic and thermodynamic properties of this compound.", "publicationTitle": "The Journal of Physical Chemistry C", "publisher": "", "place": "", "date": "February 15, 2018", "volume": "122", "issue": "6", "section": "", "partNumber": "", "partTitle": "", "pages": "3256-3262", "series": "", "seriesTitle": "", "seriesText": "", "journalAbbreviation": "J. Phys. Chem. C", "DOI": "10.1021/acs.jpcc.7b12046", "citationKey": "", "url": "https://doi.org/10.1021/acs.jpcc.7b12046", "accessDate": "2019-04-22T19:37:34Z", "PMID": "", "PMCID": "", "ISSN": "1932-7447", "archive": "", "archiveLocation": "", "shortTitle": "", "language": "", "libraryCatalog": "ACS Publications", "callNumber": "", "rights": "", "extra": "", "tags": [], "collections": [ "9BQ75U36" ], "relations": {}, "dateAdded": "2019-04-22T19:37:34Z", "dateModified": "2019-04-22T19:37:34Z" } }, { "key": "ZRUEBQXH", "version": 153, "library": { "type": "group", "id": 18, "name": "hydrogen", "links": { "alternate": { "href": "https://www.zotero.org/groups/hydrogen", "type": "text/html" } } }, "links": { "self": { "href": "https://api.zotero.org/groups/18/items/ZRUEBQXH", "type": "application/json" }, "alternate": { "href": "https://www.zotero.org/groups/hydrogen/items/ZRUEBQXH", "type": "text/html" }, "up": { "href": "https://api.zotero.org/groups/18/items/SGGK2PEW", "type": "application/json" } }, "meta": { "createdByUser": { "id": 24202, "username": "karnesky", "name": "Richard Karnesky", "links": { "alternate": { "href": "https://www.zotero.org/karnesky", "type": "text/html" } } } }, "data": { "key": "ZRUEBQXH", "version": 153, "parentItem": "SGGK2PEW", "itemType": "attachment", "linkMode": "imported_url", "title": "Snapshot", "accessDate": "2019-04-22T19:37:31Z", "url": "https://www.osti.gov/biblio/1429694", "note": "", "contentType": "text/html", "charset": "utf-8", "filename": "1429694.html", "md5": "e212ca03b14ca8284ed59aec5f1af262", "mtime": 1555961851000, "tags": [], "relations": {}, "dateAdded": "2019-04-22T19:37:31Z", "dateModified": "2019-04-22T19:37:31Z" } } ]