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Introduction Click to copy section linkSection link copied! Carbon dioxide can be electrochemically reduced into useful chemicals. (1) As the carbon dioxide reduction reaction (CO2RR) occurs at the electrode–electrolyte interface, the CO2RR activity and selectivity are governed by the interfacial microenvironment. (2,3) The microenvironment can be modulated by tuning the structural properties of electrode surfaces.
It has been more than fifty years already since the first ever density functional theory (DFT) simulation of a jellium surface demonstrated that uniform electric fields and external point charges induce equivalent electrostatics in the limit of linear response. During the years that followed, improved jellium models and computational resources allowed including strong electric fields to explore the problem beyond linear response.
Intermolecular single-electron transfer on electrically insulating films is a key process in molecular electronics1,2,3,4 and an important example of a redox reaction5,6. Electron-transfer rates in molecular systems depend on a few fundamental parameters, such as interadsorbate distance, temperature and, in particular, the Marcus reorganization energy7.
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