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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Auteurs principaux:	Zhaojun Zhang, Tianhui Liu, Bina Fu, Xueming Yang, Dong H. Zhang
Format:	article
Langue:	EN
Publié:	Nature Portfolio 2016
Sujets:	Science Q
Accès en ligne:	https://doaj.org/article/db632f27e2c840aa94894b1593b14fdd
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spelling	oai:doaj.org-article:db632f27e2c840aa94894b1593b14fdd2021-12-02T16:49:43ZFirst-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)10.1038/ncomms119532041-1723https://doaj.org/article/db632f27e2c840aa94894b1593b14fdd2016-06-01T00:00:00Zhttps://doi.org/10.1038/ncomms11953https://doaj.org/toc/2041-1723Dissociative 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.Zhaojun ZhangTianhui LiuBina FuXueming YangDong H. ZhangNature PortfolioarticleScienceQENNature Communications, Vol 7, Iss 1, Pp 1-7 (2016)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Zhaojun Zhang Tianhui Liu Bina Fu Xueming Yang Dong H. Zhang First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
description	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.
format	article
author	Zhaojun Zhang Tianhui Liu Bina Fu Xueming Yang Dong H. Zhang
author_facet	Zhaojun Zhang Tianhui Liu Bina Fu Xueming Yang Dong H. Zhang
author_sort	Zhaojun Zhang
title	First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
title_short	First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
title_full	First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
title_fullStr	First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
title_full_unstemmed	First-principles quantum dynamical theory for the dissociative chemisorption of H2O on rigid Cu(111)
title_sort	first-principles quantum dynamical theory for the dissociative chemisorption of h2o on rigid cu(111)
publisher	Nature Portfolio
publishDate	2016
url	https://doaj.org/article/db632f27e2c840aa94894b1593b14fdd
work_keys_str_mv	AT zhaojunzhang firstprinciplesquantumdynamicaltheoryforthedissociativechemisorptionofh2oonrigidcu111 AT tianhuiliu firstprinciplesquantumdynamicaltheoryforthedissociativechemisorptionofh2oonrigidcu111 AT binafu firstprinciplesquantumdynamicaltheoryforthedissociativechemisorptionofh2oonrigidcu111 AT xuemingyang firstprinciplesquantumdynamicaltheoryforthedissociativechemisorptionofh2oonrigidcu111 AT donghzhang firstprinciplesquantumdynamicaltheoryforthedissociativechemisorptionofh2oonrigidcu111
_version_	1718383244827688960

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

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