SnS₂ Monolayer-Supported Transition Metal\nAtoms as Efficient Bifunctional Oxygen Electrocatalysts: A Theoretical\nInvestigation

Abstract

It is of significance to pursue eminent\ncatalytic activity and\nnonprecious bifunctional electrocatalysts for oxygen evolution reaction\n(OER) and oxygen reduction reaction (ORR), which is beneficial for\nrenewable energy applications. Herein, the electrocatalytic performance\nof transition metal (TM) atoms supported on a SnS₂ monolayer\nwas investigated using first-principles methods based on density functional\ntheory in the present work. Our results reveal that TM atoms supported\non the surface of the SnS₂ monolayer can effectively improve\nthe catalytic performance of SnS₂ for OER and ORR. Interestingly,\nthe 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\npromising catalytic performance. Moreover, the volcano plots also\nevince that the efficient bifunctional electrocatalysts for OER/ORR\nare SnS₂ monolayer-supported Ni or Pt atoms. This study\nwill pave the way toward the synthesis of high-performance SnS₂-based bifunctional oxygen electrocatalysts in future.