Theoretical insights on the effect of reactive gas on the chemical ordering of gold-based alloys

Abstract

Alloy catalysts typically operate under high-pressure and high-temperature conditions, and these reactive environments may substantially influence the alloy surface composition. Theoretical studies of catalytic properties are often investigated on model systems where no account is taken for the possibility that the surface composition can be modified after the gas exposure. This is a serious drawback that may prevent reliable description of the catalyst reactivity that mainly depends on the configuration of the surface. Nowadays, modelling the equilibrium structure of metal surfaces and alloys in a reactive environment is still a barely studied subject and remains an extremely challenging task. Recent methodological advances and their applications, mainly on gold-based alloy systems, are presented and discussed in this brief overview. © 2013 The Author(s).