Computational screening of transition metal atom doped ZnS and ZnSe nanostructures as promising bifunctional oxygen electrocatalysts.

The design of bifunctional oxygen electrocatalysts showing high catalytic performance for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) is of great significance for developing new renewable energy storage and conversion technologies. Herein, based on the first principles calculations, we systematically explored the electrocatalytic activity of a series of transition metal atom (Fe, Co, Ni, Cu, Pd and Pt)-doped ZnS and ZnSe nanostructures for OER and ORR. The calculated results revealed that Ni- and Pt-doped ZnS and ZnSe nanostructures exhibit promising electrocatalytic performance for both OER and ORR in comparison to the pristine ZnS and ZnSe nanostructures. Especially, the OER/ORR overpotentials of Ni-doped ZnS and ZnSe nanostructures are estimated to be 0.28/0.30 and 0.31/0.31 V, respectively, disclosing their great potential as bifunctional oxygen electrocatalysts. Moreover, it is found that Ni-doped ZnS and ZnSe nanostructures for OER and ORR are on the top of the volcano plots, evincing promising catalytic performance. Our results provide theoretical insights into a feasible strategy to synthesize highly efficient ZnS- and ZnSe-based bifunctional oxygen electrocatalysts in the future.