中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 会议论文
学科主题: 物理化学
题名: Multi-scaling study of adsorption and desorption of methanol on TiO2(110) surface
作者: Sun KJ(孙科举) ;  Li WX(李微雪)
会议名称: 239th American Chemical Society National Meeting & Exposition
会议日期: 2010-3-21
出版日期: 2010-03-21
会议地点: 美国
其他题名: 甲醇在TiO2(110)面上吸附及脱附的多尺度研究
通讯作者: 李微雪
部门归属: 五室
主办者: American Chemical Societry
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 very 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] 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 decompose to the monomer, which desorbs from the surface at 350 K.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/114022
Appears in Collections:中国科学院大连化学物理研究所_会议论文

Files in This Item:

There are no files associated with this item.


Recommended Citation:
Sun KJ,Li WX. Multi-scaling study of adsorption and desorption of methanol on TiO2(110) surface[C]. 见:239th American Chemical Society National Meeting & Exposition. 美国. 2010-3-21.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [孙科举]'s Articles
 [李微雪]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [孙科举]‘s Articles
 [李微雪]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace