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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)
Authors:Xiaohang Yang  Zhen Feng  Zhanyong Guo
Institution: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
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
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