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	What is the real monolayer structure of methanol on TiO2(110): A first-principles multi-scaling study; TiO2(110)表面上甲醇吸附真实结构的多尺度密度泛函模拟
	Sun KJ(孙科举) ; Li WX(李微雪)
	2010-08-23
会议名称	18th international vacuum congress
会议日期	2010-8-23
会议地点	中国
其他题名	tio2(110)表面上甲醇吸附真实结构的多尺度密度泛函模拟
页码	--/2
通讯作者	李微雪
中文摘要	methanol adsorption and dissociation on titania has received a wide attention because its potential application in photo-catalysis not only for the promotion of hydrogen production from water splitting but also its own ability of producing hydrogen by reforming. a number of studies were performed theoretically and experimentally so far, and valuable insights have been obtained in terms of adsorption sites and structures [diebold, u. surf. sci. rep. 2003, 48, 53; pang, c. l.; lindsay, r.; thornton, g.; chem. soc. rev. 2008, 37, 2328.] however, the structures of methanol adsorption from submonolayer to saturate coverage as well as its stability at different temperatures and pressures, which is prerequisite to develop meaningful model for relevant science, remains in controversial and misleading in literatures. to shed light on this, we present here a first-principles multi-scaling study of methanol adsorption and desorption on tio2(110) surface by so-called ab initio thermodynamics and kinetic monte carlo (kmc) simulation. 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 structure presumed widely in literatures is however stable only at 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] is excellent. from the kmc simulation, a detailed microscopic kinetics of adsorption and desorption of methanol on tio2(110) was mapped out for the first time. the implications of these findings will be discussed in this talk, and the importance of the multi-scaling study including t/p and kinetics will be highlighted.
会议主办者	中国科学技术大学
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/321008/114134]
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. What is the real monolayer structure of methanol on TiO2(110): A first-principles multi-scaling study, TiO2(110)表面上甲醇吸附真实结构的多尺度密度泛函模拟[C]. 见:18th international vacuum congress. 中国. 2010-8-23.

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