Correlating Chemical Reaction and Mass Transport in Hydrogen-based Direct Reduction of Iron Oxide

Zheng, Xiaojiao; Paul, Subhechchha; Moghimi, Lauren; Wang, Yifan; Vilá, Rafael A.; Zhang, Fan; Gao, Xin; Deng, Junjing; Jiang, Y.; Xiao, Xiangming; Wu, Chaolumen; Greenburg, Louisa C.; Yang, Yufei; Vailionis, Artūras; Kuzmenko, Ivan; llavsky, Jan; Yin, Yadong; Cui, Yi; Dresselhaus-Marais, Leora E.

doi:10.48550/arxiv.2302.14215

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“…In this paper, in order to have a deeper understanding of the hydrogen reduction mechanism at atomic scales, DFT was used to study the adsorption mechanism of H 2 on the surface of different FeO crystals, and more accurate magnetic properties, +U [ 49 ], were used in the calculation. The influence of different surface atoms on the adsorption and dissociation of H 2 was calculated and discussed, which is helpful for further experimental and theoretical research in the field of ferric oxide reduction or catalysis [ 50 ].…”

Section: Introductionmentioning

confidence: 99%

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

Zhang

et al. 2023

Nanomaterials

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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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Section: Introductionmentioning

confidence: 99%

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

Zhang

et al. 2023

Nanomaterials

View full text Add to dashboard Cite

show abstract

Correlating Chemical Reaction and Mass Transport in Hydrogen-based Direct Reduction of Iron Oxide

Cited by 1 publication

References 0 publications

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

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

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