Facet Dependence of CO 2 Reduction Paths on Cu Electrodes

Experimental results have shown that CO2 electroreduction is sensitive to the surface morphology of Cu electrodes. We used density functional theory (DFT) to evaluate the thermodynamics and kinetics of CO2 reduction pathways on Cu(100) and Cu(111) with the aim of understanding the experimentally reported differences in CO2 reduction products. Results suggest that the hydrogenation of CO* to hydroxymethylidyne (COH*) or formyl (CHO*) is a key selective step. Cu(111) favors COH* formation, through which methane and ethylene are produced via a common CH2 species under high overpotential (

• NN
  National Natural Science Foundation of China

  Award: 21503027
• DU
  Dalian University of Technology

  Award: DUT15RC(3)027
• DO
  Division of Chemical, Bioengineering, Environmental, and Transport Systems

  Award: CBET-1264104
• BE
  Basic Energy Sciences

  Award: DE-FG02-07ER15896