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	What is the real monolayer of methanol on TiO2(110) surface
	Li WX(李微雪)
	2009-08-03
会议名称	the 6th joint meeting of chinese physicist worldwide
会议日期	2009-8-3
会议地点	中国
页码	121/2
通讯作者	wei-xue li
中文摘要	adsorption of methanol on tio2 was studied extensively theoretically and experimentally because of its potential application in photo-catalysis, due to not only its ability to produce hydrogen but also the promotion of hydrogen production from water. however, the structures of methanol adsorption from submonolayer to saturate coverage as well as its stability at different temperatures and pressures remain in debate. in this talk, we present a detailed ab initio thermodynamics and kinetic monte carlo (kmc) study on methanol adsorption and desorption on tio2(110) surface. the ab initio thermodynamics shows that the methanol (dimer) adsorption at coverage of 2/3 ml prevailed at a very wide range of temperatures and pressures, which covers typically realistic experimental conditions. the temperature programmed desorption (tpd) based on kmc are simulated, and a detailed microscopic picture of adsorption and desorption of methanol on tio2(110) was mapped out for the first time. the excellent agreement between simulated and measured tpd was found. 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 250 k. with increase of temperature further, the methanol dimer becomes unstable and transits to the methanol monomer, which desorbs from the surface at 350 k. (we thanks for the fruit discussions with xueming yang.)
会议主办者	overseas physices physics association
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/321008/113904]
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	Li WX. What is the real monolayer of methanol on TiO2(110) surface[C]. 见:the 6th joint meeting of chinese physicist worldwide. 中国. 2009-8-3.

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