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

收藏

页码：427 / 433

页数：7

相关论文

共 49 条

[31] Density-functional approach to hardness evaluation and its use in the study of the maximum hardness principle [J].

Mineva, T ;

Sicilia, E ;

Russo, N .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (35) :9053-9058

[32] Fukui indices from perturbed Kohn-Sham orbitals and regional softness from mayer atomic valences [J].

Mineva, T ;

Parvanov, V ;

Petrov, I ;

Neshev, N ;

Russo, N .

JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (10) :1959-1967

[33] Gas-phase properties and Fukui indices of sulfine (CH2SO).: Potential energy surface and maximum hardness principle for its protonation process.: A density functional study [J].

Mineva, T ;

Russo, N ;

Sicilia, E ;

Toscano, M .

THEORETICAL CHEMISTRY ACCOUNTS, 1999, 101 (06) :388-395

[34] Density functional potential-energy hypersurface and reactivity indices in the isomerization of X3H+ (X = O, S, Se, Te) [J].

Mineva, T ;

Russo, N ;

Sicilia, E ;

Toscano, M .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (18) :3309-3312

[35] Minimum electrophilicity principle: an analysis based upon the variation of both chemical potential and absolute hardness [J].

Morell, Christophe ;

Labet, Vanessa ;

Granda, Andre ;

Chermette, Henry .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2009, 11 (18) :3417-3423

[36]

Ochterski J.W., 1999, Vibrational Analysis in Gaussian

[37] Complex hydrides for hydrogen storage [J].

Orimo, Shin-ichi ;

Nakamori, Yuko ;

Eliseo, Jennifer R. ;

Zuettel, Andreas ;

Jensen, Craig M. .

CHEMICAL REVIEWS, 2007, 107 (10) :4111-4132

[38] Multiphilic descriptor for chemical reactivity and selectivity [J].

Padmanabhan, J. ;

Parthasarathi, R. ;

Elango, M. ;

Subramanian, V. ;

Krishnamoorthy, B. S. ;

Gutierrez-Oliva, S. ;

Toro-Labbe, A. ;

Roy, D. R. ;

Chattaraj, P. K. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (37) :9130-9138

[39] Hydrogen desorption mechanism of a Li-N-H hydrogen storage system [J].

Park, Min Hee ;

Kim, Hyungjun ;

Urm, Jae Jung ;

Lee, Jun Ho ;

Han, Young-Kyu ;

Lee, Yoon Sup .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2010, 962 (1-3) :68-71

[40] Electrophilicity index [J].

Parr, RG ;

Von Szentpály, L ;

Liu, SB .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (09) :1922-1924

← 1 2 3 4 5 →