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	The structure of methanol on TiO2(110) surface; 氧化钛110面上甲醇吸附结构的研究
	Sun KJ(孙科举) ; Li WX(李微雪)
	2009-09-13
会议名称	13th asian chemical congress
会议日期	2009-9-13
会议地点	china
其他题名	氧化钛110面上甲醇吸附结构的研究
页码	69/1
通讯作者	li wei-xue
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 own ability to produce hydrogen but also the promotion of hydrogen production from water. however, the structures at wide range of the coverage from submonolayer to saturate adsorption 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 thermodynamics analysis based on the density functional theory calculations shows that the methanol adsorption at coverage of 2/3 ml is prevailed at a very wide range of temperatures and pressures. 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, and the excellent agreement with experiment was found and shown in fig. 1. 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 transit to the monomer, which desorbs from the surface at 350 k.
会议主办者	chinese chemical society shanghai institute of organic chemistry, cas
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/321008/113568]
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. The structure of methanol on TiO2(110) surface, 氧化钛110面上甲醇吸附结构的研究[C]. 见:13th asian chemical congress. china. 2009-9-13.

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