Bypassing the scaling relations in oxygen electrocatalysis with geometry-adaptive catalysts

Abstract

This communication introduces the concept of geometry-adaptive electrocatalysis, where a catalyst adjusts its geometry during the reaction. A model system of metal-nitrogen-carbon (M-N-C) catalysts - the dual-atom site 2Co-N4 of variable curvature - proves the concept from the first principles. Density functional theory calculations show how cycling the curvature effect with a geometry adaptation bypasses the scaling relations. Thus, in theory, geometry-adaptive electrocatalysis offers a promising direction to address the current stagnation in the experimentally measured overpotential for oxygen evolution and reduction reactions. It also indicates the possibility of discovering the ideal oxygen electrocatalyst.