Divergent Activity Shifts of Tin-Based Catalysts for Electrochemical CO₂ Reduction: pH-Dependent Behavior of Single-Atom Versus Polyatomic Structures.

ABSTRACT: Tin (Sn)-based catalysts have been widely studied for electrochemical CO₂ reduction reaction (CO₂RR) to produce formic acid, but the intricate influence of the structural sensitivity in single-atom Sn (e.g., Sn-N-C) and polyatomic Sn (e.g., SnO_x and SnS_x; x=1,2) on their pH-dependent performance remains enigmatic. Herein, we integrate large-scale data mining (with >2,300 CO₂RR catalysts from available experimental literature during the past decade), ab initio computations, machine learning force field accelerated molecular dynamic simulations, and pH-field coupled modelling to unravel their pH dependence. We reveal a fascinating contrast: the electric field response of the binding strength of *OCHO on Sn-N₄-C and polyatomic

SUBMITTER: Wang Y 

PROVIDER: S-EPMC11833285 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature