有色金属材料与工程2025，Vol.46Issue(2)：17-26,10.DOI:10.13258/j.cnki.nmme.20240222001
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
摘要
Abstract
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.关键词
MoS2/掺杂/理论计算/吸附能Key words
MoS2/doping/theoretical calculation/adsorption energy分类
化学工程引用本文复制引用
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):17-26,10.基金项目
苏州晶莹信息科技有限公司横向项目(H-2022-369-023) （H-2022-369-023）
