| 引用本文格式: Xiao Xiang-Zhen,Hu Lin-Feng,Zhang Jian-Wei. First principles study on the improvement of N2 gas sensitive adsorption and dissociation reaction performance on Fe and Ir doped MoS2 surfaces [J]. J. At. Mol. Phys., 2025, 42(1): 011003 (in Chinese) 肖香珍,胡林峰,张建伟. Fe、Ir掺杂MoS2表面对N2气敏吸附与解离反应性能提升的第一性原理研究 [J]. 原子与分子物理学报, 2025, 42(1): 011003] |
| |
| Fe、Ir掺杂MoS2表面对N2气敏吸附与解离反应性能提升的第一性原理研究 |
| First principles study on the improvement of N2 gas sensitive adsorption and dissociation reaction performance on Fe and Ir doped MoS2 surfaces |
| 摘要点击 180 全文点击 98 投稿时间：2023-04-06 修订日期：2023-04-25 |
| 查看全文 查看/发表评论 |
| DOI编号
10.19855/j.1000-0364.2025.011003 |
| 中文关键词
Fe、Ir 掺杂 单层MoS2 N2 吸附与解离 活化能 DFT |
| 英文关键词
Keywords: Fe, Ir Doping Single layer MoS2 N2 Adsorption and dissociation Activation energy DFT |
| 基金项目
|
|
|
| 中文摘要
|
| 采用周期性平板模型，研究了N2分子在掺杂体系TM-MoS2 (TM= Fe、Ir)表面的吸附和解离行为。研究表明：，N2分子在TM-MoS2 (TM= Fe、Ir)表面吸附能依次为0.62和0.47eV，而完整MoS2表面的吸附能只有0.08eV，说明掺杂之后对N2表现出略好的吸附性能。差分电荷密度分析表明， N2吸附后，掺杂Fe、Ir原子与两个N原子之间电荷有所增加，N-N键之间的区域电荷密度减少，N-N键的强度减弱。态密度计算结果发现， N2在吸附过程中，主要是N原子的2Py、2Pz轨道与Ir的5dxy和5dz2以及Fe的3dxy和3dz2发生杂化作用。通过分析解离活化能， N2在掺杂体系TM-MoS2 (TM=Fe、Ir)表面解离需要活化能均较高，且远大于在相应掺杂表面的吸附能，说明N2在掺杂体系TM-MoS2 (TM=Fe、Ir)表面解离应该表现为分子吸附或脱附。 |
| 英文摘要
|
| The adsorption and dissociation behaviors of N2 molecules on the surface of TM-MoS2 (TM = Fe, Ir) doped systems were studied by using periodic slab model. The study shows that: the adsorption energies of N2 molecules on the TM-MoS2 (TM = Fe, Ir) surface are 0.62 and 0.47 eV in turn, while that on the intact MoS2 surface is only 0.08 eV, indicating that doping followed by N2 exhibits slightly better adsorption performance. Differential charge density analysis showed that after N2 adsorption, the charge between doped Fe and Ir atoms and two N atoms increased, the charge density in the region between the N-N bond decreased, and the strength of the N-N bond weakened. The density of states calculations revealed that N2, mainly the 2Py and 2Pz orbitals of N
atoms, hybridized with 5dxy and 5dz2 of Ir and 3dxy and 3dz2 of Fe during the adsorption process. By analyzing thedissociation activation energy, the dissociation of N2 on the surface of TM-MoS2 (TM = Fe, Ir) in the doped system requires that the activation energy is both higher and much larger than that on the corresponding doped surface, which indicates that N2 dissociation on the surface of TM-MoS2 (TM = Fe, Ir) in the doped system should show molecular adsorption or desorption. |
