Theoretical insight into the interaction on Ni and Cu surfaces for HMF hydrogenation: a density functional theory study
Aunyamanee Plucksacholatarn, Bunrat Tharat, Suwit Suthirakun, Kajornsak Faungnawakij, Anchalee Junkaew
Abstract
Different chemistry, structural, and electronic charge properties result in different selectivity of the HMF hydrogenation in Ni and Cu.
Topics & Concepts
ChemistryDensity functional theorySelectivityCharge (physics)Computational chemistryNanotechnologyChemical physicsOrganic chemistryCatalysisQuantum mechanicsPhysicsMaterials scienceAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactionsElectrocatalysts for Energy Conversion