Role of lithium vacancies in accelerating the dehydrogenation kinetics on a LiBH4(010) surface:: An ab initio study

被引：13

作者：

Du, A. J.

Smith, Sean C. ^{[1
]}

Yao, X. D.

Lu, G. Q.

机构：

[1] Univ Queensland, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia

[2] Univ Queensland, ARC Ctr Funct Nanomat, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2007年 / 111卷 / 32期

关键词：

D O I：

10.1021/jp074096w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, ab initio density functional calculations were performed to explore the effect of surface lithium vacancies on the initial dehydrogenation kinetics of lithium borohydride. We found that some B-H bonds in neighboring BH4-1 complexes around the vacancy became elongated (weakened). The activation barriers for the recombination of H atoms to form H-2 were decreased from 3.64 eV for the stoichiometrically complete LiBH4(010) surface to 1.53 and 0.23 eV in the presence of mono- and di-vacancies, respectively. Our results indicate that the creation of Li vacancies may play a critical role in accelerating the dehydrogenation kinetics of LiBH4.

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收藏

页码：12124 / 12128

页数：5

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