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- W2996923349 abstract "Metal–organic framework catalysts have attracted particular interest in recent years due to their good oxygen reduction reaction (ORR) activity in fuel cells. Herein, four Ni3(HITP)2 analogs (Co-THT, Ni-THT, Co-CAT, and Ni-CAT) as ORR catalysts were systematically studied by density functional theory calculation. Possible adsorption sites of O-containing species on the four catalysts were explored, and top of the metal atomic site (TM) and top of the sulfur/oxygen atomic site (TS/O) are found. Adsorption strength of O-containing species on TM is approximately decreased in the order of Co-THT > Co-CAT > Ni-THT > Ni-CAT. Namely, Co-THT and Co-CAT show relatively strong adsorption to O-containing species, which is consistent with the prediction results of IP (ionization potential) and Egap (energy difference between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO)) evaluation. For Co-THT and Ni-THT, both TCo and TS sites can spontaneously catalyze 2e– and 4e– ORR processes, but the 4e– process is more energetically beneficial. For Co-CAT and Ni-CAT, only TM can effectively catalyze the entire ORR, and the favorable ORR pathway of the former is the 4e– process and the latter is the 2e– process. Among the four studied catalysts, Co-CAT has the highest ORR catalytic performance, and the reaction energy of the rate-determining step is −0.86 eV, which is competitive with that on Pt(111)." @default.
- W2996923349 created "2020-01-10" @default.
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- W2996923349 date "2019-12-27" @default.
- W2996923349 modified "2023-10-15" @default.
- W2996923349 title "Modifications of Metal and Ligand to Modulate the Oxygen Reduction Reaction Activity of Two-Dimensional MOF Catalysts" @default.
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- W2996923349 doi "https://doi.org/10.1021/acs.jpcc.9b09647" @default.
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