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学科主题: 物理化学
题名: Multi-scaling study of adsoption and desorption of methanol on TiO2(110) surface
作者: Sun KJ(孙科举) ;  Li WX(李微雪)
会议名称: The Fourth Asian Pacific Conference of Theoretical and Computational Chemistry
会议日期: 2009-12-21
出版日期: 2009-12-21
会议地点: Malaysia
通讯作者: Wei-Xue Li
部门归属: 五室
主办者: The Legend Water Chalets Port Dickson, Malaysia
摘要: Adsorption and desorption of methanol on TiO2 was studied extensively theoretically and experimentally because of its potential application in photo-catalysis. However, the structures at wide range of the coverage from submonolayer to saturate adsorption as well as its stability at different temperatures and pressures, which is crucial to understand the reaction mechanism under realistic conditions, was remained. In this talk, we present a multi-scaling study of methanol adsorption and desorption on TiO2(110) surface by so-called ab initio thermodynamics and kinetic Monte Carlo (kMC) study. The thermodynamics analysis based on the density functional theory calculations shows that the methanol adsorption at coverage of 2/3 ML is prevailed at wide range of temperatures and pressures, and a full monolayer methanol is stable only at limited T/P windows. The temperature programmed desorption (TPD) spectroscopy are simulated using kMC, and the agreement with experiment [1] was excellent. A detailed microscopic picture of adsorption and desorption of methanol on TiO2(110) was mapped out for the first time. We found that the full monolayer adsorption methanol desorbs at about 150 K and the methanol dimer at coverage of 2/3 ML is stable up to 250 K. With increase of temperature further, the methanol dimer becomes unstable and decomposes to the monomer, which desorbs from the surface at 350 K.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113908
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Sun KJ,Li WX. Multi-scaling study of adsoption and desorption of methanol on TiO2(110) surface[C]. 见:The Fourth Asian Pacific Conference of Theoretical and Computational Chemistry. Malaysia. 2009-12-21.
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