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

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

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.

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Detalles Bibliográficos
Autores principales: Zhaojun Zhang, Tianhui Liu, Bina Fu, Xueming Yang, Dong H. Zhang
Formato: article
Lenguaje:EN
Publicado: Nature Portfolio 2016
Materias:
Science
Q
Acceso en línea:https://doaj.org/article/db632f27e2c840aa94894b1593b14fdd
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