Login / Signup

Electrochemical reduction of CO2 into CO on Cu(100): a new insight into the C-O bond breaking mechanism.

Tian ShengShi-Gang Sun
Published in: Chemical communications (Cambridge, England) (2018)
Using ab initio molecular dynamics simulations and an aqueous interfacial model with explicit water molecules, we firstly identified a new C-O bond breaking mechanism in the electrochemical conversion of CO2 to CO on Cu(100) via proton-electron transfer, which is different from the traditional surface catalytic mechanism.
Keyphrases
  • electron transfer
  • molecular dynamics simulations
  • ionic liquid
  • molecular docking
  • aqueous solution
  • molecularly imprinted