First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

Zhaojun Zhang; Tianhui Liu; Bina Fu; Xueming Yang; Dong H. Zhang

doi:10.1038/ncomms11953

Nature Communications (Jun 2016)

First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)

Zhaojun Zhang,
Tianhui Liu,
Bina Fu,
Xueming Yang,
Dong H. Zhang

Affiliations

Zhaojun Zhang: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Tianhui Liu: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Bina Fu: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Xueming Yang: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences
Dong H. Zhang: State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences

DOI: https://doi.org/10.1038/ncomms11953
Journal volume & issue: Vol. 7, no. 1
pp. 1 – 7

Abstract

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Dissociative chemisorption dynamics of polyatomic molecules on surfaces are still challenging to probe quantitatively. Here, the authors report the 9-dimensional quantum dynamics of H2O dissociative chemisorption on Cu(111), with the highest level of accuracy yet seen for this prototypical reaction.

Published in Nature Communications

ISSN: 2041-1723 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Science
Website: https://www.nature.com/ncomms/

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