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题名: The adsorption and dissociation of multilayer CH3OH on TiO2 (110)
作者: Wang, Ruimin1;  Fan, Hongjun1
关键词: adsorption ;  dissociation ;  multilayer ;  CH3OH ;  TiO2
刊名: SCIENCE CHINA-CHEMISTRY
发表日期: 2015-04-01
DOI: 10.1007/s11426-015-5342-9
卷: 58, 期:4, 页:614-619
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The adsorption and dissociation of CH3OH on TiO2 (110) were studied using density functional theory methods. Our results suggest that CH3OH molecules can adsorb up to 3/4 ML (1 ML=5.2x10(14) molecules/cm(2)) coverage at five-coordinated titanium (Ti-5c) sites to form the first layer. In the second layer, the CH3OH is adsorbed at bridge-bonded oxygen, and from the third layer, the CH3OH molecules form a hydrogen-bonded network with each other. The theoretical results show that dissociation of multilayer adsorbed methanol to aldehyde occurs through a stepwise pathway, with easy O-H bond dissociation and rate-determining C-H bond dissociation. The dissociation barriers for 8 or 12 CH3OH molecules on TiO2 are higher than that for low coverage by 0.15-0.21 eV; this suggests that the dissociation of multilayer adsorbed CH3OH is harder.
关键词[WOS]: MINIMUM ENERGY PATHS ;  ELASTIC BAND METHOD ;  WAVE BASIS-SET ;  AB-INITIO ;  PHOTOCATALYTIC DISSOCIATION ;  TITANIUM-DIOXIDE ;  RUTILE TIO2(110) ;  SURFACE SCIENCE ;  METHYL FORMATE ;  SADDLE-POINTS
语种: 英语
WOS记录号: WOS:000351588500009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146115
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wang, Ruimin,Fan, Hongjun. The adsorption and dissociation of multilayer CH3OH on TiO2 (110)[J]. SCIENCE CHINA-CHEMISTRY,2015,58(4):614-619.
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