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	Multi-scaling study of adsoption and desorption of methanol on TiO2(110) surface
	Sun KJ(孙科举) ; Li WX(李微雪)
	2009-12-21
会议名称	the fourth asian pacific conference of theoretical and computational chemistry
会议日期	2009-12-21
会议地点	malaysia
页码	31/1
通讯作者	wei-xue li
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 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.
会议主办者	the legend water chalets port dickson, malaysia
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/321008/113908]
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 adsoption and desorption of methanol on TiO2(110) surface[C]. 见:the fourth asian pacific conference of theoretical and computational chemistry. malaysia. 2009-12-21.

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