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.