Theoretically identifying the electrocatalytic activity and mechanism of Zn doped 2D h-BN for nitrate reduction to NH<sub>3</sub>
Yu Huang, Chunmei Tang, Jiangfeng Gong
Abstract
has been identified by density functional calculations, for which the most energy favourable pathway is energy downhill. The electron localization function is significantly correlated with the hydrogenation selectivity of the *NO intermediate.
Topics & Concepts
NitrateElectrocatalystReduction (mathematics)SelectivityDopingChemistryInorganic chemistryMaterials scienceCombinatorial chemistryElectrochemistryCatalysisPhysical chemistryElectrodeOptoelectronicsBiochemistryOrganic chemistryGeometryMathematicsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis TechniquesHydrogen Storage and Materials