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• W4313597345 endingPage "154240" @default.
• W4313597345 startingPage "154240" @default.
• W4313597345 abstract "The effect of the Hubbard U parameter is explored in periodic boundary condition PBE+U calculations of a variety of properties of bulk PuO2 and its {111} surface. Comparison is made with experimentally-determined bulk and surface properties, including band gap and lattice parameter, hybridization of the Pu 5f and O 2p states at the top of the valence band, peak separation in the valence band, and the {111} surface work function. Comparative PBE0 calculations, and the Bader charges of the atoms in the {111} surface, are also assessed. A U value of 3 eV is recommended, and is used in PBE+U study of H2O and NO reacting both individually and sequentially on PuO2 {111}. For NO interacting individually, approach to the surface is orientation-dependent, and surface-bound NO forms defect surface states between the valence and conduction bands. For water reactions with and without NO present on the surface, the Pu 5f band centre plays a major role in the reactions. When NO is present, a linear relation emerges between water adsorption energy and 5f band centre relative to the Fermi level. Both Pu 5f band centre relative to the Fermi level and the energetic gap between the 5f band centre and 2p band centre of the water O govern the barrier to water splitting." @default.
• W4313597345 created "2023-01-06" @default.
• W4313597345 creator A5055068824 @default.
• W4313597345 creator A5084768095 @default.
• W4313597345 date "2023-03-01" @default.
• W4313597345 modified "2023-10-18" @default.
• W4313597345 title "Reactions of NO and H2O on the PuO2 {111} surface: A DFT study" @default.
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• W4313597345 doi "https://doi.org/10.1016/j.jnucmat.2023.154240" @default.
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