Theoretical Study on the Electrochemical Water Splitting of Two-Dimensional Metal–Organic Frameworks TM3C12O12 (TM = Mn, Fe, Co, Ni)
نویسندگان
چکیده
Recently, two-dimensional metal–organic frameworks have received increasing interest due to their flexible components with adjustable structures, abundant accessible active sites, and high conductivity. In this paper, the thermal stability electronic structure of 2D transition framework (TM-O MOF, TM = Mn, Fe, Co, Ni) single-layer structures are systematically explored using first-principles calculations. Theoretical results reveal that these TM-O MOF systems exhibit good sufficient π-electron conjugation effective interaction between metal organic ligands. They all show metallic behavior spin magnetism. The catalytic property MOFs depends on d-electron occupations in atoms. Interestingly, sites HER OER O atoms atoms, respectively, enhancing water splitting process. Co-O shows a catalysis performance Gibbs free energy adsorbed hydrogen ΔG*H 0.02 eV over potential ηOER 0.53 V. insights confirm highlight outstanding under normal reaction conditions.
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ژورنال
عنوان ژورنال: Crystals
سال: 2022
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst12091289