SnS2 Monolayer-Supported Transition Metal Atoms as Efficient Bifunctional Oxygen Electrocatalysts: A Theoretical Investigation

It is of significance to pursue eminent catalytic activity and nonprecious bifunctional electrocatalysts for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR), which is beneficial for renewable energy applications. Herein, the electrocatalytic performance of transition metal (TM) atoms supported on a SnS2 monolayer was investigated using first-principles methods based on density functional theory in the present work. Our results reveal that TM atoms supported on the surface of the SnS2 monolayer can effectively improve the catalytic performance of SnS2 for OER and ORR. Interestingly, the OER/ORR overpotentials of Ni/SnS2 and Pt/SnS2 are estimated to be 0.38/0.62 and 0.37/0.58 V, respectively, showing promising catalytic performance. Moreover, the volcano plots also evince that the efficient bifunctional electrocatalysts for OER/ORR are SnS2 monolayer-supported Ni or Pt atoms. This study will pave the way toward the synthesis of high-performance SnS2-based bifunctional oxygen electrocatalysts in future.