Theoretical exploration on the performance of single and dual-atom Cu catalysts on the CO<sub>2</sub> electroreduction process: a DFT study
Zhongze Bai, Xi Zhuo Jiang, Kai Luo
Abstract
electroreduction on CuNC-4-pyridine and CuCuNC-4a, which would provide important insights to guide the design of MNC catalysts with low limiting potentials and high product selectivity.
Topics & Concepts
CatalysisPyridineChemistryDensity functional theorySelectivityTransition metalMoleculeDual (grammatical number)Carbon fibersInorganic chemistryAtom (system on chip)MetalCombinatorial chemistryComputational chemistryMaterials scienceOrganic chemistryComputer scienceComposite materialComposite numberEmbedded systemArtLiteratureCO2 Reduction Techniques and CatalystsCarbon dioxide utilization in catalysisIonic liquids properties and applications