An environmental corrected descriptor based on d‐orbital spin states for atomically dispersed dual‐metal catalysts

Abstract

Atomically dispersed dual‐metal sites catalysts, also named as dual‐atom catalysts, have become a frontier, since they combine the merits of homogeneous and heterogeneous catalysts to satisfy the demands for critical catalytic reactions in green energy industrial equipment. However, the absence of further understanding for the evolution of catalyst structures in reaction environments results in a significant gap between the theoretical and experimental. Here, we provide a model to understand the evolution of the active configuration in acidic oxygen reduction and evolution reactions and propose an environmental corrected descriptor (Δξ) based on d‐orbital spin states to reveal the activity control mechanism. Taking the acidic ORR as an example, Δξ correlated well with the overpotential (R² = 0.96), which is determined by the number of electron occupancies in d_z² orbital (F_dz²). Accordingly, this work provides new insights into the design of green energy industrial catalysts in reaction environments.