Proton transfer in adsorbed water dimers

被引：30

作者：

Hu, Xiao Liang

Klimes, Jiri

Michaelides, Angelos ^{[1
]}

机构：

[1] UCL, London Ctr Nanotechnol, London WC1E 6BT, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2010年 / 12卷 / 16期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会;

关键词：

INITIO MOLECULAR-DYNAMICS; MGO; DISSOCIATION; ADSORPTION; SURFACES; MGO(100); POINTS;

D O I：

10.1039/b924422k

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：

Density functional theory simulations of water on MgO(001) reveal rapid proton transfer within clusters of just two water molecules. Facile dissociation and recombination of the molecules within the dimers along with a concerted surface-mediated exchange of protons between water and hydroxyl molecules makes this possible. We suggest that surface-mediated proton transfer is in general likely to lead to proton transfer in interfacial water systems whenever the relative energies of intact and dissociated states of water are similar.

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页码：3953 / 3956

页数：4

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