Structures and stability of adsorbed methanol on TiO2 (110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation
文献类型：期刊论文
| 作者 | Sun, Keju1; Li, Wei-Xue2; Su, Hai-Yan3 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2018-09-27 |
| 卷号 | 137期号:10页码:8 |
| 关键词 | Methanol adsorption TiO2 (110) surface Ab initio thermodynamics Kinetic Monte Carlo Temperature-programmed desorption simulation |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-018-2318-9 |
| 通讯作者 | Sun, Keju(kjsun@ysu.edu.cn) ; Li, Wei-Xue(wxli70@ustc.edu.cn) |
| 英文摘要 | The 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. |
| WOS关键词 | ETHYLENE HYDROGENATION ; COVERAGE DEPENDENCE ; RUTILE TIO2(110) ; DISSOCIATION ; ADSORPTION ; WATER ; CHEMISTRY ; DIOXIDE ; OXYGEN ; PD |
| 资助项目 | National 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] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000446277000001 |
| 出版者 | SPRINGER |
| 资助机构 | 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 ; 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 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/166984]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Sun, Keju; Li, Wei-Xue |
| 作者单位 | 1.Yanshan Univ, Coll Environm & Chem Engn, Key Lab Appl Chem, Qinhuangdao 066004, Peoples R China 2.Univ Sci & Technol China, Dept Chem Phys, iChEM, Hefei 230026, Anhui, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Sun, Keju,Li, Wei-Xue,Su, Hai-Yan. 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,Li, Wei-Xue,&Su, Hai-Yan.(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. |
入库方式： OAI收割
来源：大连化学物理研究所
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