Mechanistic exploration of furfural hydrogenation on copper surface in aqueous phase by DFT and AIMD simulations
Zhen Yao, Guang‐Jie Xia, Wei Cao, Ke-Han Zeng, Yang‐Gang Wang
Topics & Concepts
ChemistryFurfuralCatalysisSolvationDensity functional theoryAqueous solutionCopperDissociation (chemistry)Aqueous two-phase systemReaction mechanismHydrogenSolvophobicImplicit solvationComputational chemistrySolventPhotochemistryOrganic chemistryCatalysis for Biomass ConversionCatalysis and Hydrodesulfurization StudiesNanomaterials for catalytic reactions