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Adsorption properties of hydrogen with iron oxides (FeO, Fe2O3): A ReaxFF molecular dynamics study

Qiang Cheng, Alberto N. Conejo, Yaozu Wang, Jianliang Zhang, Anyang Zheng, Zhengjian Liu

2022Computational Materials Science21 citationsDOI

Topics & Concepts

ReaxFFAdsorptionMolecular dynamicsHydrogenHydrogen bondChemistryMoleculeInorganic chemistryMaterials sciencePhysical chemistryComputational chemistryOrganic chemistryIron and Steelmaking ProcessesChemical Looping and Thermochemical ProcessesThermal and Kinetic Analysis
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