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	Multi-scaling study of adsorption and desorption of methanol on TiO2(110) surface; 甲醇在TiO2(110)面上吸附及脱附的多尺度研究
	Sun KJ(孙科举) ; Li WX(李微雪)
	2010-03-21
会议名称	239th american chemical society national meeting & exposition
会议日期	2010-3-21
会议地点	美国
其他题名	甲醇在tio2(110)面上吸附及脱附的多尺度研究
页码	144-tech/2
通讯作者	李微雪
中文摘要	adsorption 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.
会议主办者	american chemical societry
学科主题	物理化学
语种	中文
内容类型	会议论文
源URL	[http://159.226.238.44/handle/321008/114022]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
推荐引用方式 GB/T 7714	Sun KJ,Li WX. Multi-scaling study of adsorption and desorption of methanol on TiO2(110) surface, 甲醇在TiO2(110)面上吸附及脱附的多尺度研究[C]. 见:239th american chemical society national meeting & exposition. 美国. 2010-3-21.

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