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学科主题: 物理化学
题名: Multi-scaling study of adsorption and desorption of Methanol on on TiO2(110) surface
作者: Sun KJ(孙科举) ;  Li WX(李微雪)
会议名称: Ψk-2010 CONFERENCE
会议日期: 2010-9-12
出版日期: 2010-09-12
会议地点: 德国
其他题名: 甲醇在TiO2(110)表面吸附和解吸附的多尺度研究
通讯作者: 李微雪
部门归属: 五室
主办者: Berlin - Henry Ford Building
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.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114150
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Sun KJ,Li WX. Multi-scaling study of adsorption and desorption of Methanol on on TiO2(110) surface[C]. 见:Ψk-2010 CONFERENCE. 德国. 2010-9-12.
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