期刊
CATALYSIS LETTERS
卷 146, 期 3, 页码 541-563出版社
SPRINGER
DOI: 10.1007/s10562-015-1684-3
关键词
Ab initio thermodynamics; First-principles microkinetics; Kinetic Monte Carlo; In situ studies; Oxidation catalysis
Ab initio thermodynamics and first-principles microkinetic simulations have become standard tools in research on model catalysts. Complementing dedicated in situ experiments these techniques contribute to our evolving mechanistic understanding, in particular of a reaction-induced dynamical evolution of the working catalyst surface. This topical review surveys the methodological foundations and ongoing developments of both techniques, and specifically illustrates the type of insights they provide in the context of in situ model catalyst studies. This insight points at substantial deviations from the standard picture that analyzes catalytic function merely in terms of properties of and processes at active sites as they emerge from a crystal lattice truncation of the nominal catalyst bulk material.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据