DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sun, YY | ko |
dc.contributor.author | Lee, K | ko |
dc.contributor.author | Kim, Yong-Hyun | ko |
dc.contributor.author | Zhang, SB | ko |
dc.date.accessioned | 2013-03-11T00:48:27Z | - |
dc.date.available | 2013-03-11T00:48:27Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2009-07 | - |
dc.identifier.citation | APPLIED PHYSICS LETTERS, v.95, no.3 | - |
dc.identifier.issn | 0003-6951 | - |
dc.identifier.uri | http://hdl.handle.net/10203/97840 | - |
dc.description.abstract | Ab initio calculations show that Ca can decorate organic linkers of metal-organic framework, MOF-5, with a binding energy of 1.25 eV. The Ca-decorated MOF-5 can store molecular hydrogen (H(2)) in both high gravimetric (4.6 wt %) and high volumetric (36 g/l) capacities. Even higher capacities (5.7 wt % and 45 g/l) can be obtained in a rationally designed covalent organic framework system, COF-alpha, with decorated Ca. Both density functional theory and second-order Moller-Plesset perturbation calculations show that the H(2) binding in these systems is significantly stronger than the van der Waals interactions, which is required for H(2) storage at near ambient conditions. | - |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.subject | BASIS-SET CONVERGENCE | - |
dc.subject | CARBON NANOTUBES | - |
dc.subject | METAL CENTERS | - |
dc.subject | H-2 STORAGE | - |
dc.subject | ADSORPTION | - |
dc.subject | SITES | - |
dc.subject | ENERGY | - |
dc.subject | TEMPERATURE | - |
dc.subject | SURFACE | - |
dc.subject | TI | - |
dc.title | Ab initio design of Ca-decorated organic frameworks for high capacity molecular hydrogen storage with enhanced binding | - |
dc.type | Article | - |
dc.identifier.wosid | 000268405300060 | - |
dc.identifier.scopusid | 2-s2.0-67651252055 | - |
dc.type.rims | ART | - |
dc.citation.volume | 95 | - |
dc.citation.issue | 3 | - |
dc.citation.publicationname | APPLIED PHYSICS LETTERS | - |
dc.identifier.doi | 10.1063/1.3182796 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.contributor.localauthor | Kim, Yong-Hyun | - |
dc.contributor.nonIdAuthor | Sun, YY | - |
dc.contributor.nonIdAuthor | Lee, K | - |
dc.contributor.nonIdAuthor | Zhang, SB | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | ab initio calculations | - |
dc.subject.keywordAuthor | binding energy | - |
dc.subject.keywordAuthor | calcium compounds | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | hydrogen storage | - |
dc.subject.keywordAuthor | organic compounds | - |
dc.subject.keywordAuthor | perturbation theory | - |
dc.subject.keywordPlus | BASIS-SET CONVERGENCE | - |
dc.subject.keywordPlus | CARBON NANOTUBES | - |
dc.subject.keywordPlus | METAL CENTERS | - |
dc.subject.keywordPlus | H-2 STORAGE | - |
dc.subject.keywordPlus | ADSORPTION | - |
dc.subject.keywordPlus | SITES | - |
dc.subject.keywordPlus | ENERGY | - |
dc.subject.keywordPlus | TEMPERATURE | - |
dc.subject.keywordPlus | SURFACE | - |
dc.subject.keywordPlus | TI | - |
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