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Identifying Cu reconstruction mechanism in CO2 and CO electroreduction via Cu+ detection and in situ atomic force microscopy

Authors: YUE Yunpei; WU Zhitan; YE Zilin; LI Zhiguo; WANG Xinyu; XIE Kai; HAN Daliang; YANG Quan-Hong; WENG Zhe

DOI: 10.1007/s40843-025-3412-2Status: Verified Translated Edition
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Key Findings in This Report

• • Cu reconstruction in CO2RR requires Cu+ species generated from HCO3−-mediated ·OH radicals; in HCO3−-free acidified K2SO4 electrolyte, reconstruction is minimal, indicating that oxidative dissolution-redeposition dominates only under neutral/alkaline conditions. This dictates electrolyte selection for stable CO2RR operation. • • CORR-induced reconstruction proceeds independently of Cu+ and ·OH, with potential-induced atomic migration as the sole mechanism; this enables reconstruction even in HCO3−-free electrolytes, simplifying electrolyte management for CORR. • • DFT calculations show that adsorbed *CO weakens Cu–Cu bonds, creating metastable surface configurations that lower the activation barrier for atomic migration; this explains why CORR, which produces high *CO coverage, promotes migration-driven reconstruction. • • In situ AFM and DFT results across varying potentials confirm that applied potential promotes both mechanisms, with the balance shifting from dissolution-redeposition to atomic migration as potential increases; this provides a unified framework for predicting reconstruction under operational conditions.