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 inChinese journal of chemistry Vol. 30; no. 1; pp. 173 - 176
Main Author 朱海燕 陈元振 李赛 曹秀贞 柳永宁
Format Journal Article
LanguageEnglish
Published Weinheim WILEY-VCH Verlag 2012
WILEY‐VCH Verlag
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Subjects
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
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Summary: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.
Bibliography: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
ISSN:1001-604X
1614-7065
DOI:10.1002/cjoc.201180462