Inaccuracy of Density Functional Theory Calculations for Dihydrogen Binding Energetics onto Ca Cation Centers

被引：35

作者：

Cha, Janghwan ^{[1
]}

Lim, Seokho ^{[1
]}

Choi, Cheol Ho ^{[2
]}

Cha, Moon-Hyun ^{[3
,4
]}

Park, Noejung ^{[1
]}

机构：

[1] Dankook Univ, Dept Appl Phys, Yongin 448701, South Korea

[2] Kyungpook Natl Univ, Dept Chem, Taegu 702701, South Korea

[3] Seoul Natl Univ, FPRD, Dept Phys & Astron, Seoul 151747, South Korea

[4] Seoul Natl Univ, Ctr Theoret Phys, Seoul 151747, South Korea

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 103卷 / 21期

基金：

新加坡国家研究基金会;

关键词：

TOTAL-ENERGY CALCULATIONS; HYDROGEN-STORAGE; CHEMISTRY;

D O I：

10.1103/PhysRevLett.103.216102

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We investigate the mechanism of dihydrogen adsorption onto Ca cation centers, which has been the significant focus of recent research for hydrogen storage. We particularly concentrate on reliability of commonly used density-functional theories, in comparison with correlated wave function theories. It is shown that, irrespective of the chosen exchange-correlation potentials, density-functional theories result in unphysical binding of H-2 molecules onto Ca1+ system. This suggests that several previous publications could contain a serious overestimation of storage capacity at least in part of their results.

引用

页数：4

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