Theoretical study of single transition metal atom catalysts supported on two-dimensional Nb2NO2 for efficient electrochemical CO2 reduction to CH4
Song Lu, Yang Zhang, Fengliu Lou, Zhixin Yu
Abstract
The design of highly efficient catalysts for electrochemical reduction CO2 (ECR) to value-add chemicals and fuels is important for CO2 conversion technologies. In this work, earth abundant transition metal (TM = V, Cr, Mn, Fe, Co and Ni) atoms embedded into two-dimensional (2D) Nb2NO2 ([email protected]2NO2) as single-atom catalysts (SACs) for ECR was investigated by first-principles study. We demonstrated that Nb2NO2 can be an excellent substrate for anchoring single TM atom due to its excellent stability and electronic conductivity. Besides, V, Cr and [email protected]2NO2 could effectively promote CO2 adsorption and reduction. All [email protected]2NO2 exhibit high selectivity towards CH4, and V, Cr and [email protected]2NO2 show low limiting potentials. The activity origin was revealed by analysing adsorption energy, d band centre, bonding/antibonding population and the change of valence state of TM atoms.