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

The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO(2) emissions produced by the steel industry. The reduction of iron oxides by H(2) involves a variety of physicochemical phenomena from macroscopic to atomistic scales. Particularly at the...

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Autores principales: Zhang, Shujie, Li, Kejiang, Ma, Yan, Bu, Yushan, Liang, Zeng, Yang, Zonghao, Zhang, Jianliang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384720/
https://www.ncbi.nlm.nih.gov/pubmed/37513062
http://dx.doi.org/10.3390/nano13142051
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author Zhang, Shujie
Li, Kejiang
Ma, Yan
Bu, Yushan
Liang, Zeng
Yang, Zonghao
Zhang, Jianliang
author_facet Zhang, Shujie
Li, Kejiang
Ma, Yan
Bu, Yushan
Liang, Zeng
Yang, Zonghao
Zhang, Jianliang
author_sort Zhang, Shujie
collection PubMed
description The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO(2) emissions produced by the steel industry. The reduction of iron oxides by H(2) 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 H(2) on different crystal FeO surfaces to gain a fundamental understanding of the associated interfacial adsorption mechanisms. It was found that H(2) 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 H(2) 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 H(2) and FeO surfaces.
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spelling pubmed-103847202023-07-30 The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study Zhang, Shujie Li, Kejiang Ma, Yan Bu, Yushan Liang, Zeng Yang, Zonghao Zhang, Jianliang Nanomaterials (Basel) Article The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO(2) emissions produced by the steel industry. The reduction of iron oxides by H(2) 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 H(2) on different crystal FeO surfaces to gain a fundamental understanding of the associated interfacial adsorption mechanisms. It was found that H(2) 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 H(2) 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 H(2) and FeO surfaces. MDPI 2023-07-11 /pmc/articles/PMC10384720/ /pubmed/37513062 http://dx.doi.org/10.3390/nano13142051 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Zhang, Shujie
Li, Kejiang
Ma, Yan
Bu, Yushan
Liang, Zeng
Yang, Zonghao
Zhang, Jianliang
The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
title The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
title_full The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
title_fullStr The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
title_full_unstemmed The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
title_short The Adsorption Mechanism of Hydrogen on FeO Crystal Surfaces: A Density Functional Theory Study
title_sort adsorption mechanism of hydrogen on feo crystal surfaces: a density functional theory study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10384720/
https://www.ncbi.nlm.nih.gov/pubmed/37513062
http://dx.doi.org/10.3390/nano13142051
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