A computational study of direct CO2 hydrogenation to methanol on Pd surfaces

The reaction mechanism of direct CO2 hydrogenation to methanol is investigated in detail on Pd (111), (100) and (110) surfaces using density functional theory (DFT), supporting investigations into emergent Pd-based catalysts. Hydrogen adsorption and surface mobility are firstly considered, with high...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-04, Vol.24 (16), p.9360-9373
Hauptverfasser:	Kowalec, Igor, Kabalan, Lara, Catlow, C Richard A, Logsdail, Andrew J
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorbates Adsorption Carbon dioxide Chemisorption Density functional theory Diffusion barriers Enthalpy Exothermic reactions Hydrogenation Methanol Reaction mechanisms Surface chemistry
Online-Zugang:	Volltext
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