Density functional theory analysis of MoTe2 decorated with transition metals (V, Cr, Mn) for hazardous gases adsorption

For the detection and removal of four hazardous gases (CH4, HCHO, SO2, NO2), we used density functional theory to investigate the properties of the pristine MoTe2 and MoTe2 decorated with V, Cr, and Mn atoms. By examining the density of state, adsorption energy, and charge transfer of four gases adsorbed on the surface, it was showed that the adsorption capability of MoTe2 was significantly enhanced after the decorating of transition metals. V-MoTe2 had the highest adsorption energies (−0.527, −2.574, −1.480, −3.363 eV) of the four gas molecules, making it a better gas removal material. The adsorption energies on Cr-MoTe2 and Mn-MoTe2 were lower than that of V-MoTe2, and their desorption time were shorter, making them more suitable for the application of gas sensors. This study revealed that V, Cr, and Mn-decorated MoTe2 were potential materials for the detection or removal of CH4, HCHO, SO2 and NO2 gases, V-MoTe2 was more suitable for the removal, while Cr and Mn-MoTe2 were more suitable for the detection of harmful gases.