Identification of Possible Pathways for C–C Bond Formation during Electrochemical Reduction of CO 2 : New Theoretical Insights from an Improved Electrochemical Model
Lawrence Berkeley National Laboratory · Joint Center for Artificial Photosynthesis · +1 more institution
Abstract
We have carried out a periodic Kohn-Sham density functional theory investigation of the pathways by which carbon-carbon bonds could be formed during the electrochemical reduction of CO2 on Cu(100) using a model that includes the effects of the electrochemical potential, solvent, and electrolyte. The electrochemical potential was set by relating the applied potential to the Fermi energy and then calculating the number of electrons required by the simulation cell for that specific Fermi energy. The solvent was included as a continuum dielectric, and the electrolyte was described using a linearized Poisson-Boltzmann model. The calculated potential of zero charge for a variety of surfaces agrees with experiment to…
Citation impact
- FWCI
- 13.36
- Percentile
- 100%
- References
- 29
Authors
3Topics & keywords
- Electrochemistry
- Chemistry
- Electrochemical potential
- Electrolyte
- Electrode potential
- Density functional theory
- Bond order
- Chemical physics