Catalysis Science & Technology · 2019 · 22 citations · 58 references
Chemical EngineeringEngineeringHydroxyl GroupBiochemistryIndustrial CatalysisNatural SciencesHeterogeneous CatalysisAl-mcm-41 FrameworkV-doped Al-mcm-41 FrameworkOrganic ChemistryCatalysisCatalytic ActivityChemistryHomogeneous CatalysisMolecular CatalysisVanadium Active SitesCatalytic SynthesisOxygen-containing Groups
In the V-doped Al-MCM-41 framework, the <bold>[V-1]</bold> active site with a hydroxyl group displays better catalytic activity than the <bold>[V-0]</bold> active site without a hydroxyl group toward the oxidation of 5-hydroxymethylfurfural to 2,5-diformylfuran.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
From molecules to solids with the DMol3 approach
B. Delley · The Journal of Chemical Physics · 2000 · 10.7K citations · Full text
Engineering, Theoretical Inorganic Chemistry, Dmol3 Approach +20