Applied Surface Science, Vol.410, 505-512, 2017
Acidic gases (CO2, NO2 and SO2) capture and dissociation on metal decorated phosphorene
Density functional theory is employed to investigate the adsorption and dissociation of several acidic gases (CO2, NO2 and SO2) on metal (Li, Al, Ni and Pt) decorated phosphorene. The results show that light metal (Li, Al) decorated phosphorene exhibits a strong adsorption of acidic gases, i.e., the adsorption energy of CO2 on Li decorated phosphorene is 0.376 eV which is the largest in all adsorption of CO2 on metal decorated phosphorene and Al decorated phosphorene is most effective for capture of NO2 and SO2 due to large adsorption energies of 3.951 and 3.608 eV, respectively. Moreover, Li and Al light metals have stronger economic effectiveness and more friendly environment compared with the transition metals, the strong adsorption ability of acidic gases and low price suggest that Li, Al decorated phosphorene may be useful and promising for collection and filtration of exhaust gases. The reaction energy barriers of acidic gases dissociated process on Pt decorated phosphorene are relatively low and the reaction processes are significantly exothermic, indicating that the dissociation process is favorable. (C) 2017 Elsevier B.V. All rights reserved.