Density functional theory study of hydrogen as reducing agent of hematite (α-Fe2O3) in ironmaking process

Yan Jia Huang; Chao Cheng Kaun; Yen Hsun Su

doi:10.1016/j.tsf.2022.139321

Density functional theory study of hydrogen as reducing agent of hematite (α-Fe₂O₃) in ironmaking process

Yan Jia Huang, Chao Cheng Kaun, Yen Hsun Su

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

Abstract

Reducing hematite with hydrogen can decrease the amount of carbon emissions in smelting reaction for environments. Three different terminations of the hematite (0001) surface are chosen to react with hydrogen by first principles calculations. The path and formation energy of the reaction, the p-band center of oxygen atoms of each termination, charge distributions and active sites are presented. Our results suggest that the (0001) surface with Fe-termination is energetically favored for hematite smelting reaction, which also has strong adsorption energy with H₂ and the lowest energy required to remove an iron atom.

Original language	English
Article number	139321
Journal	Thin Solid Films
Volume	754
DOIs	https://doi.org/10.1016/j.tsf.2022.139321
Publication status	Published - 2022 Jul 31

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Surfaces and Interfaces
Surfaces, Coatings and Films
Metals and Alloys
Materials Chemistry

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10.1016/j.tsf.2022.139321

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title = "Density functional theory study of hydrogen as reducing agent of hematite (α-Fe2O3) in ironmaking process",

abstract = "Reducing hematite with hydrogen can decrease the amount of carbon emissions in smelting reaction for environments. Three different terminations of the hematite (0001) surface are chosen to react with hydrogen by first principles calculations. The path and formation energy of the reaction, the p-band center of oxygen atoms of each termination, charge distributions and active sites are presented. Our results suggest that the (0001) surface with Fe-termination is energetically favored for hematite smelting reaction, which also has strong adsorption energy with H2 and the lowest energy required to remove an iron atom.",

author = "Huang, {Yan Jia} and Kaun, {Chao Cheng} and Su, {Yen Hsun}",

note = "Funding Information: This work was supported in part by the Ministry of Science and Technology, Taiwan, under Grants MOST-109-2221-E-006-024-MY3/109-2224-E-006-009/110-2224-E-006-007/110-2112-M-001-052/110-2923-M-001-003-MY3, and the National Center for High-performance Computing for the computing time and facilities. Publisher Copyright: {\textcopyright} 2022",

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doi = "10.1016/j.tsf.2022.139321",

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AU - Huang, Yan Jia

AU - Kaun, Chao Cheng

AU - Su, Yen Hsun

N1 - Funding Information: This work was supported in part by the Ministry of Science and Technology, Taiwan, under Grants MOST-109-2221-E-006-024-MY3/109-2224-E-006-009/110-2224-E-006-007/110-2112-M-001-052/110-2923-M-001-003-MY3, and the National Center for High-performance Computing for the computing time and facilities. Publisher Copyright: © 2022

PY - 2022/7/31

Y1 - 2022/7/31

N2 - Reducing hematite with hydrogen can decrease the amount of carbon emissions in smelting reaction for environments. Three different terminations of the hematite (0001) surface are chosen to react with hydrogen by first principles calculations. The path and formation energy of the reaction, the p-band center of oxygen atoms of each termination, charge distributions and active sites are presented. Our results suggest that the (0001) surface with Fe-termination is energetically favored for hematite smelting reaction, which also has strong adsorption energy with H2 and the lowest energy required to remove an iron atom.

AB - Reducing hematite with hydrogen can decrease the amount of carbon emissions in smelting reaction for environments. Three different terminations of the hematite (0001) surface are chosen to react with hydrogen by first principles calculations. The path and formation energy of the reaction, the p-band center of oxygen atoms of each termination, charge distributions and active sites are presented. Our results suggest that the (0001) surface with Fe-termination is energetically favored for hematite smelting reaction, which also has strong adsorption energy with H2 and the lowest energy required to remove an iron atom.

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Density functional theory study of hydrogen as reducing agent of hematite (α-Fe₂O₃) in ironmaking process

Abstract

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