Subject Area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
Conference Name2nd US-China Partnership Conference on Surface Science and Heterogeneous Catalysis
Conference Date2009-6-14
Conference Place中国
Funding OrganizationPIRE
AbstractAdsorption 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.)
Document Type会议论文
Corresponding AuthorWei-Xue Li
Recommended Citation
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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