DFT investigation of H2S and SO2 adsorption on Zn modified MoSe2

Abstract

Development of decidedly sensitive and selective gas sensors is desirable to maintain control of environment quality against hazardous pollutant. The adsorption of H2S and SO2 molecules on pristine and Zn doped MoSe2 structures is examined by first principles computations - density functional theory (DFT). The work involves analysis of adsorption energy and distance, charge transferred between a structure and a gas molecule, band structure, and density of states (DOS). The band structure of MoSe2 reveals substantial variations of its electronic properties upon doping with Zn. Furthermore, new bands have been developed near the Fermi level within the DOS due to Zn doping of MoSe2 structure. The adsorption of both H2S and SO2 gases on Zn–MoSe2 structure is greatly enhanced, as compared with the pristine structure. The Zn-modified MoSe2 structure exhibits larger adsorption energy for H2S gas, hence, better sensitivity is comparison with SO2 gas. This work illustrates that Zn doping of MoSe2 structure may be considered for sensitive detection of H2S gas.