Mechanistic study of the competition between carbon dioxide reduction and hydrogen evolution reaction and selectivity tuning <i>via</i> loading single-atom catalysts on graphitic carbon nitride
Joel Jie Foo, Sue‐Faye Ng, Mo Xiong, Wee‐Jun Ong
Abstract
We computationally screened metal-single-atom catalysts (M-SAC) on carbon nitride for selective CO 2 reduction. NiCN significantly lowered the rate-determining potential for CO 2 conversion to formic acid via the *OCHO key intermediate.
Topics & Concepts
Formic acidCatalysisCarbon dioxideSelectivityHydrogenElectrochemical reduction of carbon dioxideNitrideGraphitic carbon nitrideMaterials scienceCarbon fibersHydrogen atomMetalCarbon atomAtom (system on chip)Carbon nitrideChemistryInorganic chemistryNanotechnologyCarbon monoxideOrganic chemistryMetallurgyComposite materialComposite numberPhotocatalysisEmbedded systemLayer (electronics)AlkylComputer scienceCO2 Reduction Techniques and CatalystsCatalytic Processes in Materials ScienceCarbon dioxide utilization in catalysis