Surface states of dual-atom catalysts should be considered for analysis of electrocatalytic activity

Abstract

Dual-atom catalysts (DACs) pose several advantages such as uniformity in the active sites and high atom utilization efficiency supported by a synergy of the two catalyst metal atoms. Here, the authors use spin-polarized density functional theory with van der Waals corrections to derive surface Pourbaix diagrams of an Fe–Ni–Nx–C model, showing that the surface states of DACs generally differ from a pristine surface at electrocatalytic operating conditions due to the strong adsorption capacity of a DAC’s unique metal–metal bridge site.