The energetics of electron and proton transfer to CO<sub>2</sub> in aqueous solution
Xiaohui Yang, Ángel Cuesta, Jun Cheng
Abstract
to HCOOH in aqueous media. The results show thermodynamic pathways consistent with the mechanism proposed by Hori. Since electrodes are not included in this work, differences between the calculated results and the experimental observations can help determine the catalytic contribution of the electrode surface.
Topics & Concepts
Aqueous solutionEnergeticsElectron transferChemistryProtonAb initioElectronComputational chemistryProton-coupled electron transferMolecular dynamicsAb initio quantum chemistry methodsChemical physicsPhysical chemistryThermodynamicsMoleculeOrganic chemistryPhysicsQuantum mechanicsCO2 Reduction Techniques and CatalystsMolecular Junctions and NanostructuresPhotochemistry and Electron Transfer Studies