Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S)
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...
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MDPI AG
2022-02-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/27/5/1528 |
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| author | Xiaohang Yang Zhen Feng Zhanyong Guo |
| author_facet | Xiaohang Yang Zhen Feng Zhanyong Guo |
| author_sort | Xiaohang Yang |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-09T20:29:52Z |
| format | Article |
| id | doaj.art-28a28085e68a48babfaaaf8efcd42ac7 |
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| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-09T20:29:52Z |
| publishDate | 2022-02-01 |
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| series | Molecules |
| spelling | doaj.art-28a28085e68a48babfaaaf8efcd42ac72023-11-23T23:25:44ZengMDPI AGMolecules1420-30492022-02-01275152810.3390/molecules27051528Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S)Xiaohang Yang0Zhen Feng1Zhanyong Guo2School of Science, Henan Institute of Technology, Xinxiang 453000, ChinaSchool of Materials Science and Engineering, Henan Institute of Technology, Xinxiang 453000, ChinaSchool of Materials Science and Engineering, Henan Institute of Technology, Xinxiang 453000, ChinaTwo-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.https://www.mdpi.com/1420-3049/27/5/1528two-dimensional metal-organic frameworkligandsingle-atom catalystshydrogen evolution reactionoxygen evolution reactionoxygen reduction reaction |
| spellingShingle | Xiaohang Yang Zhen Feng Zhanyong Guo Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S) Molecules two-dimensional metal-organic framework ligand single-atom catalysts hydrogen evolution reaction oxygen evolution reaction oxygen reduction reaction |
| title | Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S) |
| title_full | Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S) |
| title_fullStr | Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S) |
| title_full_unstemmed | Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S) |
| title_short | Theoretical Investigation on the Hydrogen Evolution, Oxygen Evolution, and Oxygen Reduction Reactions Performances of Two-Dimensional Metal-Organic Frameworks Fe<sub>3</sub>(C<sub>2</sub>X)<sub>12</sub> (X = NH, O, S) |
| title_sort | theoretical investigation on the hydrogen evolution oxygen evolution and oxygen reduction reactions performances of two dimensional metal organic frameworks fe sub 3 sub c sub 2 sub x sub 12 sub x nh o s |
| topic | two-dimensional metal-organic framework ligand single-atom catalysts hydrogen evolution reaction oxygen evolution reaction oxygen reduction reaction |
| url | https://www.mdpi.com/1420-3049/27/5/1528 |
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