Adsorption, diffusion and desorption of chlorine on and from rutile TiO2{110}: a theoretical investigation.
Adsorption, diffusion and desorption of chlorine on and from rutile TiO2{110}: a theoretical investigation.
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DOI：
10.1002/cphc.200600653
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发表时间：
2007-02
期刊：
影响因子：
--
通讯作者：
Oliver Richard Inderwildi;M. Kraft
中科院分区：
文献类型：
--
作者：
Oliver Richard Inderwildi;M. Kraft
采用从头算密度泛函理论（DFT）研究了氯在化学计量比、还原态和部分还原态（缺陷态）金红石型TiO 2 {110}上的吸附、扩散和脱附过程.理论结果与实验研究进行了比较，然后使用基于DFT值的微动力学模拟来验证实验研究中假设的扩散机制。
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.