| 王梓函,徐京城.金属原子掺杂MoS2吸附气体小分子的理论计算研究[J].有色金属材料与工程,2025,46(2):17-26. |
| 金属原子掺杂MoS2吸附气体小分子的理论计算研究 |
| Theoretical computational study of metal doping MoS2 for adsorption of small molecules gases |
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| DOI：10.13258/j.cnki.nmme.20240222001 |
| 中文关键词: MoS2 掺杂 理论计算 吸附能 |
| 英文关键词:MoS2 doping theoretical calculation adsorption energy |
| 基金项目:苏州晶莹信息科技有限公司横向项目（H-2022-369-023） |
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| 摘要点击次数: 947 |
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| 中文摘要: |
| MoS2具有良好的电子传输特性、热稳定性和化学稳定性，具备在室温下检测气体的潜力。掺杂是有效提高MoS2气敏性能的方法，并且掺杂也会使2H型MoS2向具有更多吸附位点的1T型MoS2转换。将多种金属替换掺杂MoS2，利用理论计算方法，通过结合能筛选出M1-1T-MoS2（M1代表Ag、Au、Pt、Cu、Ni、Pb、Nb、Rh）和M2-2H-MoS2（M2代表Ag、Au、Pt、Fe、Cu、Ni、Rh、Ru）两种类型的掺杂MoS2。通过对MoS2掺杂前后的能带、态密度和差分电荷进行比较，证明掺杂金属有利于电荷的聚集；通过对比MoS2掺杂前后对NO、NO2、CO、CO2、NH3、SO2、O2等气体小分子的吸附能、差分电荷以及态密度，证明金属原子掺杂会使MoS2的气体吸附能力和电荷转移能力增强，有利于增强电阻式化学传感器的检测能力。 |
| 英文摘要: |
| MoS2 exhibits excellent electronic transport properties, thermal stability, and chemical stability, showing potential to detect gases at room temperature. Doping is an effective way to improve the gas-sensitive performance of MoS2, which can also make conversion of 2H-type MoS2 convers to 1T-type MoS2 with more adsorption sites. By theoretical calculations, Therefore, multiple metal substitutions were doped into MoS2, and the two types of doped MoS2, M1-1T-MoS2 (M1 represented Ag, Au, Pt, Cu, Ni, Pb, Nb, and Rh) and M2-2H MoS2 (M2 represented Ag, Au, Pt, Fe, Cu, Ni, Rh, and Ru), were screened out according to binding energies. Through the comparison of energy bands, density of states and charge density differences before and after doping, it is demonstrated that metal doping facilitates charge aggregation. Through the comparison adsorption energies, charge density differences and state densities of NO, NO2, CO, CO2, NH3, SO2 and O2 before and after doping, it is demonstrated that metal doping enhances the gas adsorption capacity and charge transfer ability of MoS2, which is beneficial for improvingthe detection ability of resistive chemical sensors. |
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