Ab initio molecular dynamics study of the hydrogen-deuterium exchange in bulk lithiumborohydride (LiBH4)

被引：13

作者：

Ramzan, M. ^{[1
]}

Ahuja, R. ^{[1
,2
]}

机构：

[1] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, SE-75121 Uppsala, Sweden

[2] Royal Inst Technol, KTH, Dept Mat & Engn, S-10044 Stockholm, Sweden

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 14期

关键词：

ab initio calculations; boron compounds; diffusion; hydrogen storage; isotope exchanges; lithium compounds; molecular dynamics method; AUGMENTED-WAVE METHOD; STORAGE MATERIALS;

D O I：

10.1063/1.3115032

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The hydrogen storage is still a challenge for mobile applications. The diffusion of hydrogen in solids is considered as a general model system but there is limited knowledge available for the dynamics of hydrogen in complex hydrides. In this letter, we present a systematic approach to study the hydrogen-deuterium exchange in bulk LiBH4 based on ab initio molecular dynamics. Our results predict the single hydrogen (deuterium) exchange in LiBH4, which supports the experimental results. The self-diffusion constant < D > of deuterium in LiBH4 is around 1.42x10(-8) m(2) s(-1).

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页数：2

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