Adsorption, diffusion and desorption of chlorine on and from rutile TiO2{110}:: A theoretical investigation

被引：28

作者：

Inderwildi, Oliver R. ^{[1
]}

Kraft, Markus ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem Engn, Cambridge CB2 3RA, England

来源：

CHEMPHYSCHEM | 2007年 / 8卷 / 03期

基金：

英国工程与自然科学研究理事会;

关键词：

chlorine; density functional calculations; nanoparticles; surface chemistry; titanium dioxide;

D O I：

10.1002/cphc.200600653

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, diffusion and desorption of chlorine on and from stoichiometric, reduced and partially reduced (defective) rutile TiO2{110} are investigated using ab initio density functional theory (DFT) calculations. Theoretical results are compared with experimental investigations, and microkinetic simulations based on DFT values are then used to verify the diffusion mechanisms assumed in the experimental investigations.

引用

页码：444 / 451

页数：8

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