Half-metallic dichalcogenide doped with a transition metal for selective gas adsorption

The half metallic transformation of MoSeS dichalcogenide structure upon doping with a transition metal is explored in this work. Additionally, the effect of doping on its adsorption capacity for CO, CO2, NO, and NO2, H2, H2O, H2S, and NH3 gases is investigated. Those gases are considered due to their impact on the greenhouse effect as well as climate change. Density functional theory (DFT) and first principles computation are utilized to evaluate the effect of Fe doping of MoSeS structure on the adsorption energy (Ea) and length (d), charge relocated between gas molecules and the structure (∆q), along with the density of states (DOS). The results reveal that Fe doping of MoSeS structure generates significant adjustments of the band gap so that the structure could be transformed from semiconductor into metallic or semimetallic. NO, NO2, and O2 gases exhibit favorable adsorption on doped structure with a maximum adsorption capacity for NO. Additionally, the doped structure exhibits selective adsorption for the gases with different adsorption energies. The doping of MoSeS dichalcogenide with Fe transition metal is a decent pathway to adjust its band gap along with its selectivity for gas adsorption.