Understanding the role of Cu<sup>+</sup>/Cu<sup>0</sup>sites at Cu<sub>2</sub>O based catalysts in ethanol production from CO<sub>2</sub>electroreduction -A DFT study
Liren Sun, Jinyu Han, Qingfeng Ge, Xinli Zhu, Hua Wang
Abstract
Cu + site facilitates the adsorption and stabilization of *CO. The preferable formation of *CHO on Cu + makes C–C coupling reaction happen with *CO on the adjacent Cu 0 under a lower energy barrier. The Cu + /Cu 0 sites favor the pathway toward ethanol.
Topics & Concepts
CatalysisAdsorptionChemistryCopperEthanolInorganic chemistryPhysical chemistryDensity functional theoryComputational chemistryOrganic chemistryCO2 Reduction Techniques and CatalystsIonic liquids properties and applicationsElectrocatalysts for Energy Conversion