Science Advances · 2018 · 103 citations · 32 references
Natural SciencesChemistryMaterials ScienceCatalysisMaterials ChemistryMetallurgyAlloysCatalyst DesignCatalytic MaterialsHeterogeneous CatalysisMetalsAlloy CatalystsCatalytic EfficiencyFine-tuningHeusler AlloysHydrogenationHydrogenation CatalysisHydrogenation ReactionsLigand Design
Ge) enhanced the reaction rate without changing selectivity. The substitution of Ga for Ge decreased the selectivity but increased the reaction rate monotonically with Ga composition. Elucidation of these mechanisms revealed that the fine tuning of catalytic properties is possible in Heusler alloys by separately using ligand and ensemble effects of elemental substitution.
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16