| Nb(100)表面吸附和解离氮气的密度泛函理论计算 |
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| 引用本文： | 宁华,李柳杰,王旭坡,郭进.Nb(100)表面吸附和解离氮气的密度泛函理论计算[J].广西科学,2014,21(3):236-240. |
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| 作者姓名： | 宁华 李柳杰 王旭坡 郭进 |
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| 作者单位： | 广西大学物理科学与工程技术学院;广西大学广西有色金属及特色材料加工重点实验室; |
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| 基金项目： | 国家自然科学基金(51271061,51071054);广西有色金属及特色材料加工重点实验室开放基金(GXKFJ12-012);广西大学科研基金项目(XBZ130016)资助 |
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| 摘 要： | 【目的】研究多个氮气分子吸附于Nb(100)表面的问题.【方法】采用基于密度泛函理论的总能计算方法研究Nb(100)表面吸附多个氮气分子。【结果】得到0.25,0.50,0.75覆盖度(ML)下氮气分子吸附Nb(100)表面的结构,能量,振动频率以及表面功函数等性质,并进一步讨论了氮气分子在Nb(100)表面吸附与分解的物理机制。【结论】吸附在Nb(100)表面的氮气分子容易发生解离,部分氮气分子以分子态的形式吸附,而部分氮气分子则分解成原子吸附于铌表面。
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| 关 键 词： | 密度泛函理论 吸附 解离 反应路径 |
| 收稿时间： | 2014/4/10 0:00:00 |
Density Functional Theory Study of N2 Adsorption on Nb(100) Surface |
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| NING Hu,LI Liu-jie,WANG Xu-po and GUO Jin.Density Functional Theory Study of N2 Adsorption on Nb(100) Surface[J].Guangxi Sciences,2014,21(3):236-240. |
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| Authors: | NING Hu LI Liu-jie WANG Xu-po and GUO Jin |
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| Institution: | College of Physics Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China;Guangxi Key Laboratory for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, China,College of Physics Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China;Guangxi Key Laboratory for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, China,College of Physics Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China;Guangxi Key Laboratory for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, China and College of Physics Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China;Guangxi Key Laboratory for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, China |
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| Abstract: | Objective] The adsorption of several N2 on the Nb (100) surface has been studied.Methods] We have performed total-energy calculations, which are based on density functional theory (DFT), for the adsorption of nitrogen on Nb (100) surface.Results] The atomic geometries, structural, vibrational and surface work -function properties for this system have been investigated at 0.25, 0.50 and 0.75 coverage.Furthermore, the detailed pictures of dissociation pathways for N2 dissociation on Nb (100) surface have been presented.Conclusion] N2 is easy to dissociate on Nb (100) surface.N2 is adsorbed in part dissociatively and in part molecularly on the surfaces. |
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| Keywords: | density functional theory adsorption dissociation reaction pathway |
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