DFT investigation of transition metal-doped graphene for the adsorption of HCl gas

Graphene-based toxic HCl gas sensors and adsorption materials are seldom reported. Utilizing density functional theory (DFT), the adsorption energy, charge density, and density of states, the sensitivity and recovery time of HCl gas adsorbed on graphene and six different transition metal-doped graphenes (TMDGs: TM = Ti, V, Cr, Mn, Fe, Co) were investigated. It indicates that TMDG has larger adsorption energy and chemical adsorption capacity than graphene. The Fe-doped graphene (FeDG) demonstrated better adsorption capacity and higher stability even at high temperature. The Mn- and Co-doped graphenes (MnDG & CoDG), exhibited magnetic changes after the adsorption of HCl molecules. Moreover, MnDG has both fast responsiveness and fast recovery time at a certain temperature. Thus, comparative speaking, among the six TMDGs, MnDG is the most suitable material for the detection of HCl gas, its magnetic property implied a novel application in HCl gas sensor.

Automated summary

Using density functional theory (DFT), the adsorption energy, charge density, and density of states of HCl gas adsorbed on graphene and six different transition metal-doped graphenes (TMDGs) were investigated. It was found that TMDGs have higher adsorption energy and chemical adsorption capacity compared to graphene. Among the TMDGs, Fe-doped graphene demonstrated the best adsorption capacity and stability, while Mn- and Co-doped graphenes showed magnetic changes after HCl adsorption. Mn-doped graphene exhibited fast responsiveness and recovery time at a certain temperature, making it the most suitable material for HCl gas detection.