| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 011003 (in Chinese) |
| First principles study on the improvement of N2 gas sensitive adsorption and dissociation reaction performance on Fe and Ir doped MoS2 surfaces |
| Hits 107 Download times 49 Received:April 06, 2023 Revised:April 25, 2023 |
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| DOI
10.19855/j.1000-0364.2025.011003 |
| Key Words
Keywords: Fe, Ir Doping Single layer MoS2 N2 Adsorption and dissociation Activation energy DFT |
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| Abstract
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| 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. |
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