Water wetting on representative metal surfaces: Improved description from van der Waals density functionals

被引：16

作者：

Hamada, Ikutaro ^{[1
]}

Meng, Sheng ^{[2
,3
]}

机构：

[1] Tohoku Univ, WPI Adv Inst Mat Res, Sendai, Miyagi 9808577, Japan

[2] Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China

[3] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2012年 / 521卷

关键词：

GENERALIZED GRADIENT APPROXIMATION; DISSOCIATIVE ADSORPTION; RU(0001); CU(110); INTACT;

D O I：

10.1016/j.cplett.2011.11.070

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a simple and useful approach based on the van der Waals density functional to investigate water wetting on two representative metal surfaces, Cu(110) and Ru(0001). We found that a mixed van der Waals density functional, by incorporating the Perdew-Burke-Ernzerhof (PBE) exchange for water-metal interactions and the revised PBE (revPBE) exchange of Zhang and Yang for hydrogen bonding, respectively, correctly predicts the wetting of extended water-chains and half-dissociated water layer on Ru(0001), as well as wetting of H-down bilayers on Cu(110), after correcting zero-point energy. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：161 / 166

页数：6

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