A Computational Validation of Water Molecules Adsorption on an NaCl Surface

Xiao-Yan Liu,Xiao-Ling Qin,Yong Wang,Xu-Hao Yu,Xiao-Qing Yuan,Jing-Wen Cao,Xu-Liang Zhu,Peng Zhang,Xue-Chun Wang,Yu-He Liu

doi:10.3390/cryst11060610

Abstract

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 results showed that the water monomer almost lay on the NaCl(001) surface with one O–H bond tilted slightly downward. This was quite different from the STM observations. In fact, the experimental observation was influenced by the Au(111) substrate, which showed an upright form. A recent report on observations of two-dimensional ice structure on Au(111) substrate verified our simulations. However, the water tetramer formed a stable quadrate structure on the surface, which was consistent with observation. The intermolecular hydrogen bonds present more strength than surface adsorption. The simulations presented a clearer picture than experimental observations.

Highlights

X.-C.; Yuan, X.-Q.; Liu, Y.-H.; Wang, Abstract: 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
NaCl surface, such as classical molecular dynamics [7], ab initio simulation based on the cluster model [8], and density functional theory (DFT) with local density approximation (LDA) [9]
We investigated thefour-molecule water cluster ring, adsorption on the NaCl surface with the linked hydrogen bonds’ inner the arrangement of the four dangling same calculation parameters

Summary

Introduction

X.-C.; Yuan, X.-Q.; Liu, Y.-H.; Wang, Abstract: 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. The results showed that the water monomer almost lay on the NaCl(001) surface with one O–H bond tilted slightly downward. This was quite different from the STM observations. Verdaguer et al used scanning polarized force microscopy to study the adsorption behavior of water molecules on cleaved NaCl(001) at different relative humidity [11]. Guo et al used scanning tunneling microscopy (STM) to observe the water monomer and tetramer on an NaCl(001) surface with an Au substrate [12].

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Results

Conclusion