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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Vydáno v:Computer Aided Chemical Engineering Ročník 48; s. 529 - 534
Hlavní autoři: Kreitz, Bjarne, Wehinger, Gregor D., Goldsmith, C. Franklin, Turek, Thomas
Médium: Kapitola
Jazyk:angličtina
Vydáno: 2020
Témata:
Methanation
Microkinetic modeling
Rate-based algorithm
Microkinetic modeling
Methanation
Rate-based algorithm
ISBN:9780128233771, 012823377X
ISSN:1570-7946
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Shrnutí: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 reasonable predictability. RMG discovers nearly the same amount of species and reactions for both facets. However, a reaction path analysis in a reactor simulation shows that the reaction pathways on both surfaces differ significantly, which is caused by the difference in the binding energy of the adsorbates. Reactor simulations reveal a lower methane production rate compared to experiments obtained in a Berty reactor with a Ni/Al2O3 catalyst, which is a result of a high surface coverage with CO⁎ and demands, therefore, the inclusion of a coverage dependent heat of formation of the adsorbates.
ISBN:9780128233771
012823377X
ISSN:1570-7946
DOI:10.1016/B978-0-12-823377-1.50089-6