The spin-coupling-dependent oxygen reduction mechanism in dual-atom catalysts.

ABSTRACT: The role of electronic spin in electrocatalysis has led to the emerging field of "spin-dependent electrocatalysis". While spin effects in individual active sites have been well understood, spin coupling among multiple sites remains underexplored in electrocatalysis, which will bring forth new active sites and mechanisms. In this work, we propose a general theory to understand the spin coupling in electrocatalysis. Inspired by spintronics, the energy of the spin-polarized bond of catalyst-adsorbate can be effectively tuned by exchange splitting, resulting in a spin-dependent mechanism. To validate this hypothesis, we take the Fe₂N₆ dual-atom-catalyst (DAC) with parallel and antiparallel spin (PS/APS) alignments as an example. Our calculation demonstrates that spin exch

SUBMITTER: Yu M 

PROVIDER: S-EPMC12409483 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature