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Mechanisms and interactions in the reduction of Fe2O3 by H2/CO mixed gas: Atomic insights from ReaxFF molecular dynamics simulations and experiments

Qiang Cheng, Alberto N. Conejo, Jianliang Zhang, Daniel Şopu, Yaozu Wang, Zhengjian Liu

2025International Journal of Minerals Metallurgy and Materials9 citationsDOI

Topics & Concepts

ReaxFFMolecular dynamicsChemistryChemical physicsComputational chemistryNanotechnologyMaterials scienceInteratomic potentialCatalytic Processes in Materials ScienceIron and Steelmaking ProcessesThermal and Kinetic Analysis
Mechanisms and interactions in the reduction of Fe2O3 by H2/CO mixed gas: Atomic insights from ReaxFF molecular dynamics simulations and experiments | Litcius