Cation-Induced Interfacial Hydrophobic Microenvironment Promotes the C–C Coupling in Electrochemical CO 2 Reduction

The electrochemical carbon dioxide reduction reaction (CO2RR) toward C2 products is a promising way for the clean energy economy. Modulating the structure of the electric double layer (EDL), especially the interfacial water and cation type, is a useful strategy to promote C–C coupling, but atomic understanding lags far behind the experimental observations. Herein, we investigate the combined effect of interfacial water and alkali metal cations on the C–C coupling at the Cu(100) electrode/electrolyte interface using ab initio molecular dynamics (AIMD) simulations with a constrained MD and slow-growth approach. We observe a linear correlation between the water-adsorbate stabilization effect, which manifests as…

• NS
  Natural Science Foundation of Shenzhen City

  Award: JCYJ20190813110605381
• NN
  National Natural Science Foundation of China

  Award: 22109003
• BA
  Basic and Applied Basic Research Foundation of Guangdong Province

  Award: 2020A1515110843