The adsorption and dissociation of water molecule on goethite (010) surface: A DFT approach
详细信息 查看全文
- 作者：Long Zhoua ; shuweixia@ouc.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Fangyuan Xiua ; Meng Qiub ; Shuwei Xiaa ; ; Liangmin Yua
- 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.