First-principles microkinetic simulations revealing the scaling relations and structure sensitivity of CO2 hydrogenation to C1 & C2 oxygenates on Pd surfaces

Hydrogenation of CO2 to methanol, ethanol and other oxygenates is an emerging attractive process in C1 chemistry but remains a great challenge not least because of the intrinsic inertness of CO2, difficulty in C–C bond coupling, and complexity in product distribution. Identifying the dominant reacti...

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Veröffentlicht in:	Catalysis science & technology 2021-07, Vol.11 (14), p.4866-4881
Hauptverfasser:	Ke, Jun, Yang-Dong, Wang, Chuan-Ming, Wang
Format:	Artikel
Sprache:	eng
Schlagworte:	Carbon dioxide Carbon monoxide Coupling Covalent bonds Density functional theory Design optimization Ethanol First principles Free energy Heat of formation Hydrogenation Palladium Reaction mechanisms
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