| Theoretical Studies on Adsorption and Diffusion of Hydrogen Atom on Pd（311） and Ni（311） Stepped Surface |
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| 引用本文： | 王泽新,张晓明,于帅芹.Theoretical Studies on Adsorption and Diffusion of Hydrogen Atom on Pd（311） and Ni（311） Stepped Surface[J].中国化学,2004,22(8):811-815. |
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| 作者姓名： | 王泽新 张晓明 于帅芹 |
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| 作者单位： | DepartmentofChemistry,ShandongNormalUniversity,Jinan,Shandong250014,China |
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| 基金项目： | Project supported by the Natural Science Foundation of Shandong Community (No. Y2002B09). |
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| 摘 要： | The adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were investigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies indicate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to strong competition and repulsion between hydrogen adatoms.
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| 关 键 词： | 表面化学 吸附理论 扩散理论 氢原子 铅（311） 镍（311） |
Theoretical Studies on Adsorption and Diffusion of Hydrogen Atom on Pd(311) and Ni(311) Stepped Surface |
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| WANG,Ze-Xin ZHANG,Xiao-Ming YU,Shuai-Qin.Theoretical Studies on Adsorption and Diffusion of Hydrogen Atom on Pd(311) and Ni(311) Stepped Surface[J].Chinese Journal of Chemistry,2004,22(8):811-815. |
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| Authors: | WANG Ze-Xin ZHANG Xiao-Ming YU Shuai-Qin |
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| Institution: | WANG,Ze-Xin* ZHANG,Xiao-Ming YU,Shuai-Qin Department of Chemistry,Shandong Normal University,Jinan,Shandong 250014,China |
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| Abstract: | The adsorption and diffusion of hydrogen atom on open rough Pd(311) and Ni(311) stepped surface were inves- tigated in detail using 5-parameter Morse Potential (5-MP for short) method. The results on theoretical studies indi- cate that only threefold adsorption states exist at low coverage, and fourfold states are annihilated on the top layer which become the diffusion channels between threefold adsorption states due to strong competition and repulsion between hydrogen adatoms. |
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| Keywords: | MP adsorption diffusion structure of potential energy surface |
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