Structure Sensitivity and Catalyst Restructuring for CO₂ Electro-reduction on Copper.

ABSTRACT: Cu is the most promising metal catalyst for CO₂ electroreduction (CO₂RR) to multi-carbon products, yet the structure sensitivity of the reaction and the stability versus restructuring of the catalyst surface under reaction conditions remain controversial. Here, atomic scale simulations of surface energies and reaction pathway kinetics supported by experimental evidence unveil that CO₂RR does not take place on perfect planar Cu(111) and Cu(100) surfaces but rather on steps or kinks. These planar surfaces tend to restructure in reaction conditions to the active stepped surfaces, with the strong binding of CO on defective sites acting as a thermodynamic driving force. Notably, we identify that the square motifs adjacent to defects, not the defects themselves,

SUBMITTER: Cheng D 

PROVIDER: S-EPMC12043938 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature