The influence of density functional approximations on the description of LiH + NH3 → LiNH2 + H2 reaction

被引：8

作者：

Bonnet, Marie-Laure ^{[1
]}

Tognetti, Vincent ^{[2
,3
,4
]}

机构：

[1] Univ Zurich, CH-8057 Zurich, Switzerland

[2] Univ Rouen, IRCOF, CNRS, UMR 6014, F-76821 Mont, St Aignan, France

[3] Univ Rouen, IRCOF, CNRS, FR 3038, F-76821 Mont, St Aignan, France

[4] INSA Rouen, F-76821 Mont, St Aignan, France

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 511卷 / 4-6期

关键词：

LITHIUM AMIDE; CHEMICAL-REACTIVITY; HARDNESS EVALUATION; FUKUI INDEXES; HYDROGEN; STORAGE; MECHANISM; H-2; DESORPTION; NITRIDES;

D O I：

10.1016/j.cplett.2011.06.038

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 Letter, we assess the ability of various density functionals to correctly describe the pathway of the simple reaction LiH + NH3 -> LiNH2 + H-2, a model for hydrogen storage in recent lithium-based materials. To this aim, the ability of 27 exchange-correlation approximations for providing accurate reaction energies, activation barriers and local Bader's Atoms in Molecules properties is evaluated. Lastly, conceptual DFT is used to broaden the scope of possible relevant interpretative tools. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：427 / 433

页数：7

共 49 条

[1]

[Anonymous], 1989, Density-functional theory of atoms and molecules

[2]

[Anonymous], 2010, GAUSSIAN 09 US REF M, P9

[3]

Bader R. F. W., 1994, Atoms in Molecules: A Quantum Theory, V22

[4] Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections [J].