Ni-induced destabilization dynamics of crystalline zinc borohydride

被引：5

作者：

Choudhury, Pabitra ^{[1
,2
]}

Bhethanabotla, Venkat R. ^{[1
,2
]}

Stefanakos, Elias ^{[2
]}

机构：

[1] Univ S Florida, Dept Chem & Biomed Engn, SRL, Tampa, FL 33620 USA

[2] Univ S Florida, Dept Chem & Biomed Engn, CERC, Tampa, FL 33620 USA

来源：

APPLIED PHYSICS LETTERS | 2008年 / 92卷 / 13期

关键词：

D O I：

10.1063/1.2905275

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

Fundamental understanding of the role of Ni additives in promoting the dehydrogenation mechanism of hydrogen desorption in zinc borohydride [Zn(BH4)(2)] is a key factor for using this material in hydrogen storage. A systematic theoretical study of the energetics and hydrogen dynamics was carried out to understand this dehydrogenation mechanism. The energetic calculations reveal that Ni substitutes Zn in preference to B. H atoms are pulled toward these doped Ni atoms, which introduce instability via the breaking of multiple B-H bonds in the complex borohydride. The mechanistic understanding gained from this study can be applied to the design of better hydrogen storage materials. (C) 2008 American Institute of Physics.

引用

页数：3

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