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The influence of density functional approximations on the description of LiH + NH(3) -> LiNH(2) + H(2) reaction


Bonnet, M L; Tognetti, V (2011). The influence of density functional approximations on the description of LiH + NH(3) -> LiNH(2) + H(2) reaction. Chemical Physics Letters, 511(4-6):427-433.

Abstract

In this Letter, we assess the ability of various density functionals to correctly describe the pathway of the simple reaction LiH + NH(3) -> LiNH(2) + 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.

In this Letter, we assess the ability of various density functionals to correctly describe the pathway of the simple reaction LiH + NH(3) -> LiNH(2) + 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.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:August 2011
Deposited On:03 Jan 2012 14:28
Last Modified:05 Apr 2016 15:17
Publisher:Elsevier
ISSN:0009-2614
Publisher DOI:10.1016/j.cplett.2011.06.038
Other Identification Number:ISI:000293214900049
Permanent URL: http://doi.org/10.5167/uzh-53653

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