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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Bibliographic Details

Published in:	Computer Aided Chemical Engineering Vol. 48; pp. 529 - 534
Main Authors:	Kreitz, Bjarne, Wehinger, Gregor D., Goldsmith, C. Franklin, Turek, Thomas
Format:	Book Chapter
Language:	English
Published:	2020
Subjects:	Methanation Microkinetic modeling Rate-based algorithm Microkinetic modeling Methanation Rate-based algorithm
ISBN:	9780128233771, 012823377X
ISSN:	1570-7946
Online Access:	Get full text
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