Moving beyond bimetallic-alloy to single-atom dimer atomic-interface for all-pH hydrogen evolution.

ABSTRACT: Single-atom-catalysts (SACs) afford a fascinating activity with respect to other nanomaterials for hydrogen evolution reaction (HER), yet the simplicity of single-atom center limits its further modification and utilization. Obtaining bimetallic single-atom-dimer (SAD) structures can reform the electronic structure of SACs with added atomic-level synergistic effect, further improving HER kinetics beyond SACs. However, the synthesis and identification of such SAD structure remains conceptually challenging. Herein, systematic first-principle screening reveals that the synergistic interaction at the NiCo-SAD atomic interface can upshift the d-band center, thereby, facilitate rapid water-dissociation and optimal proton adsorption, accelerating alkaline/acidic HER kinetics. Inspired by theoretic

SUBMITTER: Kumar A 

PROVIDER: S-EPMC8604929 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature