Subject Area物理化学
Multi-scaling study of adsoption and desorption of methanol on TiO2(110) surface
Sun KJ(孙科举); Li WX(李微雪); Wei-Xue Li
Conference NameThe Fourth Asian Pacific Conference of Theoretical and Computational Chemistry
Conference Date2009-12-21
Conference PlaceMalaysia
Funding OrganizationThe Legend Water Chalets Port Dickson, Malaysia
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 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.
Document Type会议论文
Corresponding AuthorWei-Xue Li
Recommended Citation
GB/T 7714
Sun KJ,Li WX,Wei-Xue Li. Multi-scaling study of adsoption and desorption of methanol on TiO2(110) surface[C],2009:31/1.
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