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

ABSTRACT: 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.

SUBMITTER: Zhang S

PROVIDER: S-EPMC10384720 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature

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

Zhang Shujie S Li Kejiang K Ma Yan Y Bu Yushan Y Liang Zeng Z Yang Zonghao Z Zhang Jianliang J

Nanomaterials (Basel, Switzerland) 20230711 14

The hydrogen-based direct reduction of iron ores is a disruptive routine used to mitigate the large amount of CO<sub>2</sub> emissions produced by the steel industry. The reduction of iron oxides by H<sub>2</sub> 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 ...[more]

PMID: 37513062

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Project description:This research investigated the thermodynamic favorability and resulting structures for chemical adsorption of trichloroethylene (TCE) to metallic iron using periodic density functional theory (DFT). Three initial TCE positions having the plane defined by HCC atoms parallel to the iron surface resulted in formation of three different chemisorption complexes between carbon atoms in TCE and the iron surface. The Cl-bridge initial configuration with the HCC plane of TCE perpendicular to the iron surface did not result in C-Fe bond formation. The most energetically favorable complex formed at the C-bridge site where the initial configuration had the C=C bond in TCE at a bridge site between adjacent iron atoms. In the C-bridge complex, one C atom formed two a bonds to different Fe atoms, while the second C atom formed a sigma bond with a second Fe atom. Surface complexation atthe C-bridge site resulted in scission of all three C-Cl bonds and also resulted in a shortening of the C==C bond to a distance intermediate between a double and a triple bond. Initial configurations with the C==C bond adsorbed at top or hollow sites on the iron surface resulted in formation of C-Fe a bonds between a single C and two adjacent Fe atoms, and the scission of only two C==Cl bonds. Bond angles and bond lengths indicated that there were no changes in bond order of the C==C bond for top and hollow adsorption. Chemisorption at the C-bridge site had an activation energy of 49 kJ/mol and an early transition state where all three C-CI bonds were activated. The early transition state and the loss of all three Cl atoms upon chemisorption are consistent with most experimental observations that TCE undergoes complete dechlorination in one interaction with the iron surface. The absence of chemisorption and scission of only two C--Cl bonds at the Cl-bridge site is consistent with experimental observations that trace amounts of chloroacetylene may also be produced from reactions of TCE with iron.

Dataset Information

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

Publications

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

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