| 引用本文格式: Zou Run-Hong,Xie Quan,Lin Bi-Kang,Huang Si-Li. Theoretical Study on the Adsorption of NO2 and Cl2 by V- Doped Two-Dimensional MoSe2 [J]. J. At. Mol. Phys., 2026, 43: 051001 (in Chinese) [邹润洪,谢泉,林必康,黄思丽. V掺杂二维MoSe2吸附NO2和Cl2的理论研究 [J]. 原子与分子物理学报, 2026, 43(5): 051001] |
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| V掺杂二维MoSe2吸附NO2和Cl2的理论研究 |
| Theoretical Study on the Adsorption of NO2 and Cl2 by V- Doped Two-Dimensional MoSe2 |
| 摘要点击 648 全文点击 47 投稿时间：2025-01-09 修订日期：2025-02-14 |
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| DOI编号
10.19855/j.1000-0364.2026.051001 |
| 中文关键词
密度泛函理论 掺杂 二维MoSe2 吸附 |
| 英文关键词
Density Functional Theory Doping Two-dimensional MoSe2 Adsorption |
| 基金项目
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| 中文摘要
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| NO2和Cl2因其高毒性和快速扩散特性而被视为危险的有毒气体，因此，迅速检测这些气体变得至关重要. 本研究基于密度泛函理论探讨了V掺杂对二维MoSe2气体吸附性能的影响. 计算了各种吸附和电子参数，如吸附能、吸附距离、Bader电荷和能带结构等. 研究揭示，V的掺杂过程是一个自发的放热反应，说明V掺杂二维MoSe2结构是稳定的. V掺杂后，能带带隙明显变窄，有利于电子的转移，从而增强了材料的电导性. 与本征MoSe2相比，V掺杂后对NO2和Cl2吸附能显著变大，吸附距离显著变小，更多的电子转移. 吸附前后能带带隙变化会导致电导率的变化，有利于检测目标气体. 这些结果表明，V的掺杂显著提升了二维MoSe2对NO2和Cl2的气敏能力，可以考虑用于制作气体传感器的材料. |
| 英文摘要
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| NO2 and Cl2 are considered hazardous toxic gases due to their high toxicity and rapid diffusion characteristics, making the rapid detection of these gases extremely important. This study explores the impact of V doping on the gas adsorption performance of two-dimensional MoSe2 based on density functional theory. Various adsorption and electronic parameters were calculated, such as adsorption energy, adsorption distance, Bader charge, and band structure. The research reveals that the doping process of V is a spontaneous exothermic reaction, indicating that the V-doped two-dimensional MoSe2 structure is stable. After V doping, the band gap narrows significantly, facilitating electron transfer and thereby enhancing the material''s electrical conductivity. Compared to pristine MoSe2, V doping results in a significant increase in adsorption energy and a marked decrease in adsorption distance for NO2 and Cl2, with more electron transfer. The change in band gap before and after adsorption leads to variations in electrical conductivity, which is beneficial for the detection of target gases. These results indicate that V doping significantly enhances the gas sensitivity of two-dimensional MoSe2 to NO2 and Cl2, making it a potential material for the fabrication of gas sensors. |
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