Orbital coupling of Pt single crystal via decoration of hetero-diatomic nickel-cobalt for efficient hydrogen evolution

Abstract

Loading active metals in forms of single atoms or nanocluster is considered as an effective approach for designing catalysts with high atomic utilization efficiency. However, synthesis single atoms or clusters precisely in large quantities is a challenge. In this work, the isolated diatomic sites (Ni, Co) decorated single crystal Pt cluster were synthesized as efficient catalyst for hydrogen evolution. Adjacent Ni and Co atoms optimize the electronic structure of Pt single crystal, effectively lowering the water dissociation barrier and ensuring optimal binding strength of intermediates throughout the reaction process. As results, the mass activity of 2.087 A mg⁻¹ was achieved under 200 mA cm⁻², approximately 3 times than that of Pt/C. Theoretical calculations reveal that diatomic Ni, Co decorated Pt cluster reduces the energy barrier for breaking the OH-H bond, as well as facilitating the preferential adsorption and dissociation of H*. This work provides an opportunity for regulation electronic structure of catalytic via decoration single crystal cluster with diatomic sites and provides guidance for designing high efficiency electrocatalysts for promising applications.