Potential-dependent C–C coupling mechanism and activity of C<sub>2</sub> formation in the electrocatalytic reduction of CO<sub>2</sub> on defective Cu(100) surfaces
Hong Liu, Bo Yang
Abstract
is studied on several defective Cu(100) surfaces, and a nonmonotonic trend is observed between the effective free energy barriers and the average coordination numbers. Further structural analysis reveals that Cu surface strain along the parallel and vertical directions with respect to the C-C bond would have distinct impacts on the modulation of the barriers.
Topics & Concepts
Coupling (piping)Strain (injury)Reduction (mathematics)ElectrochemistryChemistryStrain energyMechanism (biology)Chemical physicsCrystallographyMaterials scienceComputational chemistryPhysical chemistryThermodynamicsElectrodeMetallurgyPhysicsGeometryInternal medicineMedicineMathematicsFinite element methodQuantum mechanicsCO2 Reduction Techniques and CatalystsIonic liquids properties and applicationsMolecular Junctions and Nanostructures