The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach

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The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach

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作者：Long Zhou^a ; ^{shuweixia@ouc.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Fangyuan Xiu^a ; Meng Qiu^b ; Shuwei Xia^a ; ; Liangmin Yu^a
关键词：Density functional theory ; Periodical boundary condition ; Goethite ; Water molecule ; Chemical adsorption and dissociation
刊名：Applied Surface Science
出版年：2017
出版时间：15 January 2017
年：2017
卷：392
期：Complete
页码：760-767
全文大小：2204 K

文摘

•: Stable adsorption and dissociation structure of H₂O on goethite (010) surface was investigated by DFT.
•: Reasonable path for water dissociation was proposed by transitional state analysis.
•: The mechanism of water adsorption on goethite and binding nature were revealed by PDOS.

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