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- W3021741467 abstract "The oxygen evolution reaction performance was studied in the different oxygen coverage on the 110 surface of Ni3Fe-layered double hydroxides by the first-principles. The OER activities on three O covered surfaces were compared with clean surface. The three different O covered surfaces included (i)1/4 monolayer O covered, (ii) 1/2 monolayer O covered, (iii) 3/4 monolayer O covered surface. The computed overpotential (η) on the four cases followed the order: 1/4 monolayer < clean < 1/2 monolayer < 3/4 monolayer. And the overpotential of the active site has the following order 1/4 monolayer Fe < 1/4 monolayer Ni. By calculating the partial density of states and Bader charge on the O covered surface, it was found that 1/4 monolayer O covered surface combined with the formation OH easily. Based on the above analysis, the 1/4 monolayer O covered Ni3Fe-layered double hydroxides surface exhibited better OER catalytic performance than that of the clean surface in the OER cycle." @default.
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- W3021741467 date "2020-07-01" @default.
- W3021741467 modified "2023-09-26" @default.
- W3021741467 title "First-principles study of oxygen evolution reaction on Ni3Fe-layered double hydroxides surface with different oxygen coverage" @default.
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- W3021741467 doi "https://doi.org/10.1016/j.mcat.2020.110957" @default.
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