Science · 2023 · 267 citations · 63 references
Natural SciencesChemistryMaterials ScienceCatalysisInterface ScienceNanomaterialsCatalytic MaterialsCatalytic MechanismsMetal CatalysisMetal Oxide NanomaterialsMetal OxidesSurface CatalysisCarbon Dioxide HydrogenationHydrogenationMetal CatalystsMetal Oxide CatalystsMetal Oxide NanocatalystsMetal-support InteractionsNanoparticlesStrong Metal-support Interaction
Reducible supports can affect the performance of metal catalysts by the formation of suboxide overlayers upon reduction, a process referred to as the strong metal–support interaction (SMSI). A combination of operando electron microscopy and vibrational spectroscopy revealed that thin TiO x overlayers formed on nickel/titanium dioxide catalysts during 400°C reduction were completely removed under carbon dioxide hydrogenation conditions. Conversely, after 600°C reduction, exposure to carbon dioxide hydrogenation reaction conditions led to only partial reexposure of nickel, forming interfacial sites in contact with TiO x and favoring carbon–carbon coupling by providing a carbon species reservoir. Our findings challenge the conventional understanding of SMSIs and call for more-detailed operando investigations of nanocatalysts at the single-particle level to revisit static models of structure-activity relationships.
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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
Separable dual-space Gaussian pseudopotentials
Stefan Goedecker, M. P. Teter, Jürg Hutter · Physical review. B, Condensed matter · 1996 · 7.4K citations · Full text
Natural Sciences, Chemistry, Physics +16