A Novel Sandwich-type Dinuclear Complex for High-capacity Hydrogen Storage
From density functional theory （DFT） calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cpffi2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% （w）, respectively. These sandwich-...
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| Published in | Chinese journal of chemistry Vol. 30; no. 1; pp. 173 - 176 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
Weinheim
WILEY-VCH Verlag
2012
WILEY‐VCH Verlag Wiley Subscription Services, Inc |
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| ISSN | 1001-604X 1614-7065 |
| DOI | 10.1002/cjoc.201180462 |
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| Abstract | From density functional theory （DFT） calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cpffi2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% （w）, respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. |
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| AbstractList | From density functional theory （DFT） calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cpffi2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% （w）, respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. From density functional theory (DFT) calculations, we predicted that the sandwich‐type dinuclear organometallic compounds Cp2Ti2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% (w), respectively. These sandwich‐type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. From density functional theory calculations, we predicted that the sandwich‐type dinuclear organometallic compounds Cp2Ti2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% (w), respectively. These sandwich‐type organometallocenes are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. From density functional theory (DFT) calculations, we predicted that the sandwich‐type dinuclear organometallic compounds Cp 2 Ti 2 and Cp 2 Sc 2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% ( w ), respectively. These sandwich‐type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp2Ti2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% (w), respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. |
| Author | Li, Sai Liu, Yongning Zhu, Haiyan Cao, Xiuzhen Chen, Yuanzhen |
| AuthorAffiliation | State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi＇an Jiaotong University, Xi＇an, Shaanxi 710049, China Department of Chemistry and Chemical Engineering, Weinan Teacher＇s University, Weinan, Shaanxi 714000, China Institute of Modern Physics, Northwest University, Xi＇an, Shaanxi 710069, China |
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| CitedBy_id | crossref_primary_10_1002_cjoc_201800251 crossref_primary_10_1016_j_ijhydene_2015_07_058 crossref_primary_10_1002_slct_201701127 crossref_primary_10_1016_j_ijhydene_2016_05_242 |
| Cites_doi | 10.1063/1.1878333 10.1007/s10934-007-9178-3 10.1021/ja066098k 10.1126/science.1101356 10.1016/S0022-328X(01)01066-X 10.1063/1.476673 10.1126/science.305.5686.958 10.1103/PhysRevB.76.155415 10.1002/jcc.1058 10.1080/00268977000101561 10.1126/science.305.5686.957 |
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| Notes | 31-1547/O6 From density functional theory （DFT） calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cpffi2 and Cp2Sc2 can adsorb up to eight hydrogen molecules respectively, corresponding to a high gravimetric storage capacity of 6.7% and 6.8% （w）, respectively. These sandwich-type organometallocenes proposed in this work are favorable for reversible adsorption and desorption of hydrogen at ambient conditions. Zhu, Hayan ,Chen, Yuanzhen,Li, Sai,Cao, Xiuzhen,Liu, Yongning,（ State Key Laboratory for Mechanical Behavior of Materials, School of Materials Science and Engineering, Xi＇an Jiaotong University, Xi＇an, Shaanxi 710049, Chinab Department of Chemistry and Chemical Engineering, Weinan Teacher＇s University, Weinan, Shaanxi 714000, China c Institute of Modern Physics, Northwest University, Xi＇ an, Shaanxi 710069, China） dinuclear, high-capacity, hydrogen, adsorption, DFT calculations, Sandwich complexes the Special Fund of Shaanxi Province Education Bureau - No. 10JK548 ArticleID:CJOC201180462 the Shaanxi Natural Science Foundation Reasearch Programs - No. 2011JM6005 ark:/67375/WNG-RNBC863T-8 istex:15D8949D59DD0781C35A61C1D2A855D3819273D8 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
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| Snippet | From density functional theory （DFT） calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cpffi2 and Cp2Sc2 can adsorb up to... From density functional theory (DFT) calculations, we predicted that the sandwich‐type dinuclear organometallic compounds Cp2Ti2 and Cp2Sc2 can adsorb up to... From density functional theory (DFT) calculations, we predicted that the sandwich‐type dinuclear organometallic compounds Cp 2 Ti 2 and Cp 2 Sc 2 can adsorb up... From density functional theory (DFT) calculations, we predicted that the sandwich-type dinuclear organometallic compounds Cp2Ti2 and Cp2Sc2 can adsorb up to... |
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| SubjectTerms | adsorption DFT calculations dinuclear high-capacity Hydrogen Sandwich complexes Storage capacity 双核 夹心型 存储容量 密度泛函理论 有机金属化合物 氢吸附 贮氢 高容量 |
| Title | A Novel Sandwich-type Dinuclear Complex for High-capacity Hydrogen Storage |
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