Modelling the butterfly:: (√3 x √7) ordering on fcc(111) surfaces

被引：26

作者：

Hermse, CGM ^{[1
]}

van Bavel, AP ^{[1
]}

Koper, MTM ^{[1
]}

Lukkien, JJ ^{[1
]}

van Santen, RA ^{[1
]}

Jansen, APJ ^{[1
]}

机构：

[1] Eindhoven Univ Technol, Schuit Inst Catalysis ST SKA, NL-5600 MB Eindhoven, Netherlands

来源：

SURFACE SCIENCE | 2004年 / 572卷 / 2-3期

关键词：

Monte Carlo simulations; adsorption isotherms; surface thermodynamics (including phase transitions); single crystal surfaces; metal-electrolyte interfaces;

D O I：

10.1016/j.susc.2004.08.038

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：

The adsorption of a bridge-bonded anion onto an fcc(I 11) surface is studied using kinetic Monte Carlo simulations. Different models with first neighbour shell exclusion and finite second neighbour shell lateral interactions are considered. All simulated voltammograms show one peak associated with anion adsorption in a disordered phase, and one peak related to a disorder-order transition in the adlayer. The disorder-order transition transforms the adlayer with a coverage of 0.18ML into a (root3 x root7) ordered structure with a coverage of 0.20ML. The shape of the adsorption isotherm and the simulated voltammogram is strongly influenced by attractive or repulsive lateral interactions, as well as by the sweep rate and the presence of steps in the surface. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：247 / 260

页数：14

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