Co-adsorptions of CO/N2O, NO/NH3, CO2/N2 and conversion of CO/N2O to CO2/N2 on ZnO graphene-like nanosheet

Adsorption energies of CO, CO2, N2O, N2, NO, NH3 and CO/N2O, NO/NH3 and CO2/N2 co-adsorptions on the ZnO graphene-like nanosheet (ZnOGLNS) were obtained using DFT calculations. The energies and thermodynamic properties for conversion of CO + N2O to CO2 + N2 over the ZnOGLNS, its equilibrium constant and adsorption coefficients are reported. The activation energy for the conversion reaction of CO + N2O to CO2 + N2 over the ZnOGLNS of 42.30 kcal/mol was obtained. The CO + N2O to CO2 + N2 conversion over the ZnOGLNS is the energetically and thermodynamically preferred reaction.

► Adsorptions of N2O, CO, N2, CO2, NO and NH3 on the ZnO graphene-like nanosheets (ZnOGLNS) were studied. ► Co-adsorptions of N2O/CO, N2/CO2 and NO/NH3 on the ZnOGLNS were studied. ► Mechanism of the N2O/CO conversion to N2/CO2 over the ZnOGLNS was investigated. ► Energetics and thermodynamic properties of all reactions over the ZnOGLNS are reported.