Investigation of methane decomposition and carburization with iron: the combination of a ReaxFF molecular dynamics simulation and experimental work
Source abstract
Abstract
Numerous catalysts have been studied and developed to catalyze the decomposition of methane and in this paper, an iron slab is selected as the catalyst to obtain stable FeC and C during the decomposition of methane. We combine ReaxFF MD simulations and laboratory work to investigate methane decomposition and carburization of carbon atoms. The analysis of XRD and TEM confirms the FeC formed after the reaction and demonstrates its microscopic morphology. Simulations reveal that the iron slab accelerates the primary decomposition of CH in the meantime promotes the synthesis of hydrogen molecules and the whole carburizing reaction mechanism has been characterized by the formation of FeC and diffusion of C atoms which has been described with carburizing depth. Finally, the influence of methane concentration is explored and the result shows that an appropriate enhancement accelerates the carburizing reaction while the excessive increase will inhibit it.
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Research context
OpenAlex topics: Catalysts for Methane Reforming · Catalysis and Oxidation Reactions · Catalytic Processes in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
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