DICP OpenIR
学科主题物理化学
What is the real monolayer of methanol on TiO2(110) surface ? A first principle kinetic Monte Carlo study
Sun KJ(孙科举); Li WX(李微雪); Wei-Xue Li
会议名称2nd US-China Partnership Conference on Surface Science and Heterogeneous Catalysis
会议日期2009-6-14
2009-06-14
会议地点中国
页码7/1
部门归属五室
主办者PIRE
英文摘要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
文献类型会议论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/113914
专题中国科学院大连化学物理研究所
通讯作者Wei-Xue Li
推荐引用方式
GB/T 7714
Sun KJ,Li WX,Wei-Xue Li. What is the real monolayer of methanol on TiO2(110) surface ? A first principle kinetic Monte Carlo study[C],2009:7/1.
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