Molecular modification of planar four-coordinated cobalt active site for the electrochemical reduction of carbon dioxide: a density functional theory study
Ding Xu, Yucheng Jin, Hailong Wang, Dongdong Qi
Abstract
A systematic theoretical investigation on the carbon dioxide reduction reaction over ten single cobalt-containing compounds was performed to screen the excellent catalyst candidates from the thermodynamics perspective.
Topics & Concepts
Carbon dioxideCobaltDensity functional theoryElectrochemistryElectrochemical reduction of carbon dioxideReduction (mathematics)CatalysisCarbon fibersPlanarInorganic chemistryMaterials scienceChemistryChemical engineeringPhysical chemistryComputational chemistryElectrodeOrganic chemistryCarbon monoxideComputer scienceMathematicsComposite materialComposite numberComputer graphics (images)GeometryEngineeringCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials ScienceAmmonia Synthesis and Nitrogen Reduction