ACS Catalysis · 2021 · 102 citations · 56 references
Natural SciencesChemistryMaterials ScienceCatalysisSurface ChemistrySurface ScienceCatalyst CharacterizationCatalyst DesignCatalytic MaterialsDensity Functional TheorySupported CatalystsSurface CatalysisActive SitesCatalyst Active SitesCatalytic ActivityDissociative AdsorptionDry ReformingNanostructured CatalystsStep EdgesStrong Metal-support Interaction
as an example, we show that the size and morphology of the supported Ni nanoparticles together with strong Ni-support bonding and charge transfer at the step edge are key to the high catalytic activity. We anticipate that this knowledge will inspire the development of more efficient catalysts for these reactions.
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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
<i>Ab initio</i>molecular dynamics for liquid metals
Georg Kresse, J. Häfner · Physical review. B, Condensed matter · 1993 · 44.9K citations
Natural Sciences, Chemistry, Physics +17