| 甲醇和甲氧基在Cu(111)表面吸附的第一性原理研究 |
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| 引用本文： | 陈文凯,刘书红,曹梅娟,陆春海,许莹,李俊籛.甲醇和甲氧基在Cu(111)表面吸附的第一性原理研究[J].中国化学,2006,24(7):872-876. |
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| 作者姓名： | 陈文凯 刘书红 曹梅娟 陆春海 许莹 李俊籛 |
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| 作者单位： | Department of Chemistry Fuzhou University，Fuzhou，Fujian 350002，China，Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China，Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China，China Academy of Engineering Physics，Mianyang，Sichuan 621900，China，Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China，Department of Chemistry，Fuzhou University，Fuzhou，Fujian 350002，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China(No.20273013)，the Fujian Provincial Department of Education(No.JA03020)，Science and Technology Foundation of Fuzhou University(No.2005-XQ-03) |
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| 摘 要： | Adsorption of methanol and methoxy at four selected sites(top,bridge,hcp,fcc)on Cu(111)surface has beeninvestigated by density functional theory method at the generalized gradient approximation(GGA)level.The cal-culation on adsorption energies,geometry and electronic structures,Mulliken charges,and vibrational frequenciesof CH_3OH and CH_3O on clean Cu(111)surface was performed with full-geometry optimization,and compared withthe experimental data.The obtained results are in agreement with available experimental data.The most favoriteadsorption site for methanol on Cu(111)surface is the top site,where C-O axis is tilted to the surface.Moreover,the preferred adsorption site for methoxy on Cu(111)surface is the fcc site,and it adsorbs in an upright geometrywith pseudo-C_(3v) local symmetry.Possible decomposition pathways also have been investigated by transition-statesearching methods.Methoxy radical,CH_3O,was found to be the decomposition intermediate.Methanol can be ad-sorbed on the surface with its oxygen atom directly on a Cu atom,and weakly chemisorbed on Cu(111)surface.Incontrast to methanol,methoxy is strongly chemisorbed to the surface.
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| 关 键 词： | 密度泛函理论 甲醇 甲氧基 铜表面 过渡态 |
| 收稿时间： | 2005-09-22 |
| 修稿时间： | 2005-09-222006-03-06 |
Adsorption of Methanol and Methoxy on Cu(111) Surface:A First-principles Periodic Density Functional Theory Study |
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| CHEN, Wen-Kai LU, Chun-Hai LIU, Shu-Hong XU, Ying CAO, Mei-Juan LI, Jun-Qian.Adsorption of Methanol and Methoxy on Cu(111) Surface:A First-principles Periodic Density Functional Theory Study[J].Chinese Journal of Chemistry,2006,24(7):872-876. |
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| Authors: | CHEN Wen-Kai LU Chun-Hai LIU Shu-Hong XU Ying CAO Mei-Juan LI Jun-Qian |
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| Institution: | 1 Department of Chemistry, Fuzhou University, Fuzhou, Fujian 350002, China;2 China Academy of Engineering Physics, Mianyang, Sichuan 621900, China |
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| Abstract: | Adsorption of methanol and methoxy at four selected sites(top,bridge,hcp,fcc)on Cu(111)surface has been investigated by density functional theory method at the generalized gradient approximation(GGA)level.The cal- culation on adsorption energies,geometry and electronic structures,Mulliken charges,and vibrational frequencies of CH_3OH and CH_3O on clean Cu(111)surface was performed with full-geometry optimization,and compared with the experimental data.The obtained results are in agreement with available experimental data.The most favorite adsorption site for methanol on Cu(111)surface is the top site,where C-O axis is tilted to the surface.Moreover, the preferred adsorption site for methoxy on Cu(111)surface is the fcc site,and it adsorbs in an upright geometry with pseudo-C_(3v) local symmetry.Possible decomposition pathways also have been investigated by transition-state searching methods.Methoxy radical,CH_3O,was found to be the decomposition intermediate.Methanol can be ad- sorbed on the surface with its oxygen atom directly on a Cu atom,and weakly chemisorbed on Cu(111)surface.In contrast to methanol,methoxy is strongly chemisorbed to the surface. |
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| Keywords: | density functional theory methanol methoxy Cu(111)surface transition state |
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