DICP OpenIR
Subject Area物理化学
Multi-scaling study of adsorption and desorption of methanol on TiO2(110) surface
Sun KJ(孙科举); Li WX(李微雪)
Conference Name239th American Chemical Society National Meeting & Exposition
Conference Date2010-3-21
2010-03-21
Conference Place美国
Alternative Title甲醇在TiO2(110)面上吸附及脱附的多尺度研究
Pages144-TECH/2
Department五室
Funding OrganizationAmerican Chemical Societry
AbstractAdsorption 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 very limited T/P windows. The temperature programmed desorption (TPD) spectroscopy are simulated using kMC, and the agreement with experiment [M. A. Henderson et al Faraday Discuss., 1999, 114, 313] 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 decompose to the monomer, which desorbs from the surface at 350 K.
Language中文
Document Type会议论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/114022
Collection中国科学院大连化学物理研究所
Corresponding AuthorLi WX(李微雪)
Recommended Citation
GB/T 7714
Sun KJ,Li WX. Multi-scaling study of adsorption and desorption of methanol on TiO2(110) surface[C],2010:144-TECH/2.
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