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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. [点击复制]
- NING Hua,LI Liu-jie,WANG Xu-po,GUO Jin.Density Functional Theory Study of N2 Adsorption on Nb(100) Surface[J].Guangxi Sciences,2014,21(3):236-240. [点击复制]
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| Nb(100)表面吸附和解离氮气的密度泛函理论计算 |
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宁华1,2, 李柳杰1,2, 王旭坡1,2, 郭进1,2
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| (1.广西大学物理科学与工程技术学院, 广西南宁 530004;2.广西大学广西有色金属及特色材料加工重点实验室, 广西南宁 530004) |
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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。 |
| 关键词: 密度泛函理论 吸附 解离 反应路径 |
| DOI：10.13656/j.cnki.gxkx.20140613.001 |
| 投稿时间：2014-04-10 |
| 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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| Density Functional Theory Study of N2 Adsorption on Nb(100) Surface |
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NING Hua1,2, LI Liu-jie1,2, WANG Xu-po1,2, GUO Jin1,2
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| (1.College of Physics Science and Engineering, Guangxi University, Nanning, Guangxi, 530004, China;2.Guangxi Key Laboratory for Non-ferrous Metal and Featured Materials, Guangxi University, Nanning, Guangxi, 530004, China) |
| 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. |
| Key words: density functional theory adsorption dissociation reaction pathway |
