| TiC-和TiN-(001)表面吸附性能的密度泛函理论研究 |
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| 引用本文： | 夏雅兵,王雁,郭笑天,杨新伟,杨宗献.TiC-和TiN-(001)表面吸附性能的密度泛函理论研究[J].原子与分子物理学报,2023,40(2):021006. |
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| 作者姓名： | 夏雅兵 王雁 郭笑天 杨新伟 杨宗献 |
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| 作者单位： | 新乡职业技术学院,新乡学院,新乡学院,河南师范大学,河南师范大学 |
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| 摘 要： | 基于密度泛函理论系统研究了碳化钛(TiC)和氮化钛(TiN)非极性(001)表面吸附气体分子和原子的性能。鉴于这些材料拥有不同的电子结构特征，发现受电子的CO分子或未饱和的O和H原子在TiC(001)和TiN(001)表面吸附于不同的活性位点，而供电子的NH3和H2O气体分子或完全饱和的O2和H2分子仅倾向与两个表面的金属原子位点结合。这些吸附特性可能与此类材料表面的电子结构有关。
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| 关 键 词： | 密度泛函理论 碳化钛/氮化钛 吸附特性 电子结构 |
| 收稿时间： | 2021/8/12 0:00:00 |
| 修稿时间： | 2021/9/6 0:00:00 |
Density functional theory study on the adsorption properties of TiC- and TiN-(001) surfaces |
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| Xia Ya-Bing,Wang Yan,Guo Xiao-Tian,Yang Xin-Wei and Yang Zong-Xian.Density functional theory study on the adsorption properties of TiC- and TiN-(001) surfaces[J].Journal of Atomic and Molecular Physics,2023,40(2):021006. |
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| Authors: | Xia Ya-Bing Wang Yan Guo Xiao-Tian Yang Xin-Wei and Yang Zong-Xian |
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| Institution: | Xinxiang Vocational and Technical College,Xinxiang University,Xinxiang University,Henan Normal University and Henan Normal University |
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| Abstract: | The adsorption properties of gas molecules and atoms on the non-polar (001) surfaces of titanium carbide and titanium nitride have been systematically investigated based on density functional theory. In view of the different electronic structure characteristics of these materials, it is found that the electron-accepting CO molecule or unsaturated O and H atoms are adsorbed to the different active sites on TiC(001) and TiN(001) surfaces, while the electron-donating NH3 and H2O gas molecules or fully- saturated O2 and H2 molecules only prefer to bind to the metal atom sites on both surfaces. These adsorption properties may be related to the electronic structure of such materials. |
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| Keywords: | Titanium carbide/Titanium nitride Adsorption property Electronic structure Density functional theory |
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