A Computational Validation of Water Molecules Adsorption on an NaCl Surface

It was reported that a scanning tunneling microscopy (STM) study observed the adsorption geometry of a water monomer and a tetramer on NaCl(100) film. Based on first-principles density functional theory (DFT), the adsorption behavior of water on the NaCl surface was simulated with CASTEP code. The r...

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Bibliographic Details
Published in:Crystals
Main Authors: Xiao-Yan Liu, Jing-Wen Cao, Xiao-Ling Qin, Xu-Liang Zhu, Xu-Hao Yu, Xue-Chun Wang, Xiao-Qing Yuan, Yu-He Liu, Yong Wang, Peng Zhang
Format: Article
Language:English
Published: MDPI AG 2021-05-01
Subjects:
first-principles
density functional theory
water
interface
NaCl
Online Access:https://www.mdpi.com/2073-4352/11/6/610

Internet

https://www.mdpi.com/2073-4352/11/6/610

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