Development of a Microkinetic Model for the CO2 Methanation with an Automated Reaction Mechanism Generator

The automated reaction mechanism generator (RMG) is used to investigate the methanation of CO2 on the Ni(111) and Ni(211) surface. Linear scaling relations are applied for the thermochemistry of the adsorbates, which are compared to state-of-the-art electronic structure calculations and show a reaso...

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Veröffentlicht in:	Computer Aided Chemical Engineering Jg. 48; S. 529 - 534
Hauptverfasser:	Kreitz, Bjarne, Wehinger, Gregor D., Goldsmith, C. Franklin, Turek, Thomas
Format:	Buchkapitel
Sprache:	Englisch
Veröffentlicht:	2020
Schlagworte:	Methanation Microkinetic modeling Rate-based algorithm Microkinetic modeling Methanation Rate-based algorithm
ISBN:	9780128233771, 012823377X
ISSN:	1570-7946
Online-Zugang:	Volltext
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