First principles study on gas sensitivity of MoS2 by Sr doping

作者：Li, Haixia; Wu, Haowei^*

来源：Chemical Physics Letters, 2023, 826: 140683.

DOI：10.1016/j.cplett.2023.140683

• ADSORPTION
• MONOLAYER

This paper is based on a first-principles approach to density functional theory, We investigated CO, CH4, NO2 adsorption on Sr doped MoS2, which density of states, band structure, charge transfer, adsorption properties. The results show that the best doping position for Sr atoms is above the Mo atom, which the binding energy is-2.407 eV. It is found that the adsorption performance for three gases was enhanced after doping, but the adsorption effect of Sr-MoS2 on NO2 is better than CO and CH4, and the adsorption energy is-3.25 eV, the charge transfer is 0.409e.

• 单位
  桂林理工大学