Catalytic thermodynamic model for nanocluster adsorbates

Catalytic thermodynamic model for nanocluster adsorbates

We present an approach to study nanocatalysis using density functional theory (DFT), statistical mechanics, andthermodynamics. The analysis starts by using a coordination style approach, which is key to producing a me-soscale model free of arbitrary parameters for sizes of∼3nm

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Veröffentlicht in:Catalysis Today 2021-01, Vol.360
Hauptverfasser: Kaatz, Forrest H, Bultheel, Adhemar
Format: Artikel
Sprache:eng
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Zusammenfassung:We present an approach to study nanocatalysis using density functional theory (DFT), statistical mechanics, andthermodynamics. The analysis starts by using a coordination style approach, which is key to producing a me-soscale model free of arbitrary parameters for sizes of∼3nm
ISSN:0920-5861