DICP OpenIR
Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation
Sun, Keju1; Su, Hai-Yan2; Li, Wei-Xue3
Corresponding AuthorSun, Keju(kjsun@ysu.edu.cn) ; Li, Wei-Xue(wxli70@ustc.edu.cn)
KeywordMethanol adsorption TiO2 (110) surface Ab initio thermodynamics Kinetic Monte Carlo Temperature-programmed desorption simulation
Source PublicationTHEORETICAL CHEMISTRY ACCOUNTS
2018-09-27
ISSN1432-881X
DOI10.1007/s00214-018-2318-9
Volume137Issue:10Pages:8
Funding ProjectNational Natural Science Foundation of China[21103165] ; National Natural Science Foundation of China[91645202] ; Natural Science Foundation of Hebei Province[B2017203113] ; National Key R&D Program of China[2017YFB0602205] ; National Key R&D Program of China[2018YFA0208603] ; Frontier Science Key Project of the Chinese Academy of Sciences[QYZDJ-SSW-SLH054]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordETHYLENE HYDROGENATION ; COVERAGE DEPENDENCE ; RUTILE TIO2(110) ; DISSOCIATION ; ADSORPTION ; WATER ; CHEMISTRY ; DIOXIDE ; OXYGEN ; PD
AbstractThe structures and stability of adsorbed methanol on TiO2(110) surface have been extensively studied because of its application for direct hydrogen production and promoting hydrogen production in photocatalysis. In this work, combined with ab initio thermodynamics and kinetic Monte Carlo (KMC), a detailed microscopic picture of methanol adsorption structure on TiO2(110) surface at different conditions is mapped out for the first time. 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 simulated temperature-programmed desorption (TPD) based on KMC indicates that the full monolayer adsorption methanol desorbs at about 150 K and the methanol dimer at a coverage of 2/3 ML is stable up to 250 K. At higher temperature, the methanol dimer becomes unstable and decomposes to the monomer, which desorbs from the surface at 350 K. The present simulated results agree well with the experimental TPD results.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Natural Science Foundation of Hebei Province ; Natural Science Foundation of Hebei Province ; National Key R&D Program of China ; National Key R&D Program of China ; Frontier Science Key Project of the Chinese Academy of Sciences ; Frontier Science Key Project of the Chinese Academy of Sciences
WOS IDWOS:000446277000001
PublisherSPRINGER
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166985
Collection中国科学院大连化学物理研究所
Corresponding AuthorSun, Keju; Li, Wei-Xue
Affiliation1.Yanshan Univ, Coll Environm & Chem Engn, Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Univ Sci & Technol China, Dept Chem Phys, iChEM, Hefei 230026, Anhui, Peoples R China
Recommended Citation
GB/T 7714
Sun, Keju,Su, Hai-Yan,Li, Wei-Xue. Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation[J]. THEORETICAL CHEMISTRY ACCOUNTS,2018,137(10):8.
APA Sun, Keju,Su, Hai-Yan,&Li, Wei-Xue.(2018).Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation.THEORETICAL CHEMISTRY ACCOUNTS,137(10),8.
MLA Sun, Keju,et al."Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation".THEORETICAL CHEMISTRY ACCOUNTS 137.10(2018):8.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Sun, Keju]'s Articles
[Su, Hai-Yan]'s Articles
[Li, Wei-Xue]'s Articles
Baidu academic
Similar articles in Baidu academic
[Sun, Keju]'s Articles
[Su, Hai-Yan]'s Articles
[Li, Wei-Xue]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Sun, Keju]'s Articles
[Su, Hai-Yan]'s Articles
[Li, Wei-Xue]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

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