Fast identification of the stability of atomically dispersed bi-atom catalysts using a structure descriptor-based model

Abstract

Atomically dispersed bi-atom catalysts (BACs) exhibit remarkable catalytic performances in a variety of reactions due to their adjacent coordination-unsaturated metal active sites and interatomic synergistic effect. Therefore, the highly efficient screening of thermodynamically stable BACs for experimental synthesis is extremely significant for the discovery new materials. Herein, we used density functional theory to systematically investigate the stability of N-doped graphene-supported BACs against the formation of isolated single-atoms, metal atom aggregation into particles and electrochemical dissociation. A large sample space (335 samples) of BACs was explored, and the prediction models for the structure–stability relationship of BACs were constructed based on the structure descriptors composed of readily available physical properties of metal atoms, such as valence electron number, electronegativity and metal atom radius. The models proposed herein can serve as a universal equation to design highly stable BACs that are suitable for different electrocatalytic reactions including the ORR, OER and HER. Some of the predicted results were also verified using available experiments under various catalytic reactions. This work provides a new route for the use of a simple equation to quickly identify highly stable BACs for different electrocatalytic reactions.