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Computational electrocatalysis beyond conventional hydrogen electrode model: CO<sub>2</sub> reduction to C<sub>2</sub> species on copper facilitated by dynamically formed solvent halide ions at the solid–liquid interface

Xin Mao, Tianwei He, Gurpreet Kour, Hanqing Yin, Chongyi Ling, Guoping Gao, Yonggang Jin, Qingju Liu, Anthony P. O’Mullane, Aijun Du

2024Chemical Science23 citationsDOIOpen Access PDF

Abstract

CO 2 reduction on copper with hydrated alkaline and halide ions at the solid–liquid interface using density functional theory and molecular dynamics simulations.

Topics & Concepts

ElectrocatalystHalideCopperInorganic chemistryIonElectrodeHydrogenReduction (mathematics)SolventChemistryInterface (matter)ElectrochemistryMaterials sciencePhysical chemistryOrganic chemistryAqueous solutionMathematicsGeometryGibbs isothermCO2 Reduction Techniques and CatalystsElectrocatalysts for Energy ConversionElectrochemical Analysis and Applications
Computational electrocatalysis beyond conventional hydrogen electrode model: CO<sub>2</sub> reduction to C<sub>2</sub> species on copper facilitated by dynamically formed solvent halide ions at the solid–liquid interface | Litcius