Inverse design of promising electrocatalysts for CO₂ reduction via generative models and bird swarm algorithm.

Abstract

Directly generating material structures with optimal properties is a long-standing goal in material design. Traditional generative models often struggle to efficiently explore the global chemical space, limiting their utility to localized space. Here, we present a framework named Material Generation with Efficient Global Chemical Space Search (MAGECS) that addresses this challenge by integrating the bird swarm algorithm and supervised graph neural networks, enabling effective navigation of generative models in the immense chemical space towards materials with target properties. Applied to the design of alloy electrocatalysts for CO₂ reduction (CO₂RR), MAGECS generates over 250,000 structures, achieving a 2.5-fold increase in high-activity structures (35%) compared to random generation. Five predicted alloys- CuAl, AlPd, Sn₂Pd₅, Sn₉Pd₇, and CuAlSe₂ are synthesized and characterized, with two showing around 90% Faraday efficiency for CO₂RR. This work highlights the potential of MAGECS to revolutionize functional material development, paving the way for fully automated, artificial intelligence-driven material design.