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Article

Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S)

by
Xiaohang Yang
1,
Zhen Feng
2,3,* and
Zhanyong Guo
2
1
School of Science, Henan Institute of Technology, Xinxiang 453000, China
2
School of Materials Science and Engineering, Henan Institute of Technology, Xinxiang 453000, China
3
School of Physics, Henan Normal University, Xinxiang 453007, China
*
Author to whom correspondence should be addressed.
Molecules 2022, 27(5), 1528; https://doi.org/10.3390/molecules27051528
Submission received: 30 January 2022 / Revised: 19 February 2022 / Accepted: 22 February 2022 / Published: 24 February 2022
(This article belongs to the Special Issue Electrocatalysts for Oxygen/Hydrogen-Involved Reactions)
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Abstract

Two-dimensional metal-organic frameworks (2D MOFs) inherently consisting of metal entities and ligands are promising single-atom catalysts (SACs) for electrocatalytic chemical reactions. Three 2D Fe-MOFs with NH, O, and S ligands were designed using density functional theory calculations, and their feasibility as SACs for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and oxygen reduction reaction (ORR) was investigated. The NH, O, and S ligands can be used to control electronic structures and catalysis performance in 2D Fe-MOF monolayers by tuning charge redistribution. The results confirm the Sabatier principle, which states that an ideal catalyst should provide reasonable adsorption energies for all reaction species. The 2D Fe-MOF nanomaterials may render highly-efficient HER, OER, and ORR by tuning the ligands. Therefore, we believe that this study will serve as a guide for developing of 2D MOF-based SACs for water splitting, fuel cells, and metal-air batteries.
Keywords: two-dimensional metal-organic framework; ligand; single-atom catalysts; hydrogen evolution reaction; oxygen evolution reaction; oxygen reduction reaction two-dimensional metal-organic framework; ligand; single-atom catalysts; hydrogen evolution reaction; oxygen evolution reaction; oxygen reduction reaction

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MDPI and ACS Style

Yang, X.; Feng, Z.; Guo, Z. Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S). Molecules 2022, 27, 1528. https://doi.org/10.3390/molecules27051528

AMA Style

Yang X, Feng Z, Guo Z. Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S). Molecules. 2022; 27(5):1528. https://doi.org/10.3390/molecules27051528

Chicago/Turabian Style

Yang, Xiaohang, Zhen Feng, and Zhanyong Guo. 2022. "Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S)" Molecules 27, no. 5: 1528. https://doi.org/10.3390/molecules27051528

APA Style

Yang, X., Feng, Z., & Guo, Z. (2022). Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe3(C2X)12 (X = NH, O, S). Molecules, 27(5), 1528. https://doi.org/10.3390/molecules27051528

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