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学科主题: 物理化学
题名: What is the real monolayer of methanol on TiO2(110) surface ? A first principle kinetic Monte Carlo study
作者: Sun KJ(孙科举) ;  Li WX(李微雪)
会议名称: 2nd US-China Partnership Conference on Surface Science and Heterogeneous Catalysis
会议日期: 2009-6-14
出版日期: 2009-06-14
会议地点: 中国
通讯作者: Wei-Xue Li
部门归属: 五室
主办者: PIRE
摘要: Adsorption of methanol on TiO2 was studied extensively theoretically and experimentally because of its potential application in photo-catalysis, due to not only its ability to produce hydrogen but also the promotion of hydrogen production from water. However, the structures of methanol adsorption from submonolayer to saturate coverage as well as its stability at different temperatures and pressures remain in debate. In this talk, we present a detailed ab initio thermodynamics and kinetic Monte Carlo (KMC) study on methanol adsorption and desorption on TiO2(110) surface. The ab initio thermodynamics shows that the methanol (dimer) adsorption at coverage of 2/3 ML prevailed at a very wide range of temperatures and pressures, which covers typically realistic experimental conditions. The temperature programmed desorption (TPD) based on KMC are simulated, and a detailed microscopic picture of adsorption and desorption of methanol on TiO2(110) was mapped out for the first time. The excellent agreement between simulated and measured TPD was found. 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 250 K. With increase of temperature further, the methanol dimer becomes unstable and transits to the methanol monomer, which desorbs from the surface at 350 K. (We thanks for the fruit discussions with Xueming Yang.)
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113914
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. What is the real monolayer of methanol on TiO2(110) surface ? A first principle kinetic Monte Carlo study[C]. 见:2nd US-China Partnership Conference on Surface Science and Heterogeneous Catalysis. 中国. 2009-6-14.
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