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The adsorption and dissociation of multilayer CH3OH on TiO2 (110)
Wang, Ruimin; Fan, Hongjun
关键词Adsorption Dissociation Multilayer Ch3oh Tio2
刊名SCIENCE CHINA-CHEMISTRY
2015-04-01
DOI10.1007/s11426-015-5342-9
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
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
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.
语种英语
WOS记录号WOS:000351588500009
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146115
专题中国科学院大连化学物理研究所
作者单位Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Wang, Ruimin,Fan, Hongjun. The adsorption and dissociation of multilayer CH3OH on TiO2 (110)[J]. SCIENCE CHINA-CHEMISTRY,2015,58(4):614-619.
APA Wang, Ruimin,&Fan, Hongjun.(2015).The adsorption and dissociation of multilayer CH3OH on TiO2 (110).SCIENCE CHINA-CHEMISTRY,58(4),614-619.
MLA Wang, Ruimin,et al."The adsorption and dissociation of multilayer CH3OH on TiO2 (110)".SCIENCE CHINA-CHEMISTRY 58.4(2015):614-619.
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