Geometry-adaptive catalysts for elevating towards the ideal oxygen electrocatalysis

This communication introduces the concept of geometry-adaptive electrocatalysis, where catalysts adjust their 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 at the Density Functional Theory level. Calculations show how combining the geometric curvature effect with a geometry-adaptive cycle bypasses the known fundamental limitation due to 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 catalyst.