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- W2790108549 abstract "Abstract The impact of Pb in the tunnels of manganese oxide octahedral molecular sieves on chemical state of Mn species and lattice oxygen were investigated utilizing density functional theory calculations. The results show that the Pb dopant in the tunnels of OMS-2 could reduce the average valence states of Mn. The lower energy required for bulk oxygen defects formation in Pb-OMS-2 validates the activation of lattice oxygen by inclusion of tunnel dopant. The inclusion of Pb promotes the catalytic oxidation activity of OMS-2 by reducing the energy required for the surface lattice oxygen migration during the Mars – van Krevelen oxidation process." @default.
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- W2790108549 date "2018-03-01" @default.
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- W2790108549 title "First principles density functional theory study of Pb doped α-MnO2 catalytic materials" @default.
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- W2790108549 doi "https://doi.org/10.1016/j.cplett.2018.02.023" @default.
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