The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study

Autor: Shujie Zhang, Kejiang Li, Yan Ma, Yushan Bu, Zeng Liang, Zonghao Yang, Jianliang Zhang
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: Nanomaterials, Vol 13, Iss 14, p 2051 (2023)
Druh dokumentu: article
ISSN: 2079-4991
DOI: 10.3390/nano13142051
Popis: The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO2 emissions produced by the steel industry. The reduction of iron oxides by H2 involves a variety of physicochemical phenomena from macroscopic to atomistic scales. Particularly at the atomistic scale, the underlying mechanisms of the interaction of hydrogen and iron oxides is not yet fully understood. In this study, density functional theory (DFT) was employed to investigate the adsorption behavior of hydrogen atoms and H2 on different crystal FeO surfaces to gain a fundamental understanding of the associated interfacial adsorption mechanisms. It was found that H2 molecules tend to be physically adsorbed on the top site of Fe atoms, while Fe atoms on the FeO surface act as active sites to catalyze H2 dissociation. The dissociated H atoms were found to prefer to be chemically bonded with surface O atoms. These results provide a new insight into the catalytic effect of the studied FeO surfaces, by showing that both Fe (catalytic site) and O (binding site) atoms contribute to the interaction between H2 and FeO surfaces.
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