Towards Hydrazine Based Hydrogen Storage Materials Incorporating Late Transition Metals: a DFT Study

被引：2

作者：

Skipper, Claire V. J. ^{[1
]}

Antonelli, David M. ^{[2
]}

Kaltsoyannis, Nikolas ^{[1
]}

机构：

[1] UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England

[2] Univ Glamorgan, Sustainable Environm Res Ctr, Pontypridd CF37, M Glam, Wales

来源：

WHEC 2012 CONFERENCE PROCEEDINGS - 19TH WORLD HYDROGEN ENERGY CONFERENCE | 2012年 / 29卷

关键词：

Density Functional Theory; Kubas; Hydrogen Storage; MOLECULAR-ORBITAL METHODS; GAUSSIAN-BASIS SETS; WAVE-FUNCTIONS; ELEMENTS;

D O I：

10.1016/j.egypro.2012.09.068

中图分类号：

TE [石油、天然气工业]; TK [能源与动力工程];

学科分类号：

0807 ; 0820 ;

摘要：

Our established method of modeling transition metal based H-2 storage materials is extended to include the desirable and achievable targets of hydrazine linked Cu(I), Cu(II) and Ni(II). Two coordinate Cu(I) H-2 binding site representations bind two H-2 molecules through the reversible Kubas interaction with a theoretical maximum storage capacity of 4.27 %wt. (c) 2012 Published by Elsevier Ltd. Selection and/or peer-review under responsibility of Canadian Hydrogen and Fuel Cell Association

引用

页码：585 / 593

页数：9

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