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Area of Science:

  • Electrochemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Electrochemical CO2 reduction (CO2RR) is vital for clean energy, but its mechanism, particularly the role of electrolyte ions, remains unclear.
  • Alkali metal cations' influence on CO2RR at interfaces is controversial, with a complete free energy diagram lacking.
  • Understanding these factors is crucial for optimizing CO2RR efficiency.

Purpose of the Study:

  • To systematically investigate the mechanism of CO2RR at Au-water interfaces.
  • To elucidate the specific role of potassium (K+) cations in CO2 activation and selectivity.
  • To derive a comprehensive free energy diagram for CO2RR and the competing hydrogen evolution reaction (HER).

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations.
  • Slow-growth sampling integrated with AIMD (SG-AIMD) for accurate free energy calculations.
  • Computational modeling of electrochemical interfaces.

Main Results:

  • CO2RR is facile at the inner-sphere interface with K+ cations, showing a low free energy barrier of 0.66 eV for CO2 activation.
  • Interfacial K+ cations inhibit the competitive HER by inducing a kinetic blockage effect, raising the Volmer step barrier to 1.27 eV.
  • A comprehensive free energy diagram illustrating the thermodynamics and kinetics of CO2RR and HER was successfully derived.

Conclusions:

  • Potassium cations play a critical role in enhancing CO2 electroreduction performance.
  • K+ cations facilitate CO2 adsorption and activation while simultaneously suppressing the hydrogen evolution reaction.
  • The findings provide crucial mechanistic insights for designing efficient CO2RR electrocatalysts.