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- W2912650739 abstract "CoP2 is a promising electro-catalyst for the oxygen evolution reaction from water. We have carried out a DFT study of its bulk properties and low-index surfaces. CoP2 is found to be diamagnetic with a bandgap energy between 0.4 and 0.8 eV, depending on the functional used (PBE, HSE06 and B3LYP). The (1 0 0) and (0 0 1) facets are found to be the most stable (surface energy (Es) close to 0.1 eV/Å2 and work function (ϕ) = 5.2 and 5.0 eV, respectively) while the (0 1 0) facet is the least. A reasonable inverse linear relationship between Es and ϕ is extracted for the seven surfaces investigated." @default.
- W2912650739 created "2019-02-21" @default.
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- W2912650739 date "2019-01-01" @default.
- W2912650739 modified "2023-10-17" @default.
- W2912650739 title "DFT studies of bulk and surfaces of the electrocatalyst cobalt phosphide CoP2" @default.
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- W2912650739 doi "https://doi.org/10.1016/j.cpletx.2019.100008" @default.
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