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• W2079662359 startingPage "12044" @default.
• W2079662359 abstract "The spinel cobalt aluminate has gained interest as a potential photoelectrochemical catalyst for the renewable production of hydrogen. Using band structure theory, we determine the energetics of possible intrinsic point defects in spinel CoAl2O4 and analyze their effect on its electronic and chemical properties. Extrinsic Fe-doping is also examined. Cation vacancies are found to be shallow acceptors, but their formation energy is sensitive to the growth conditions; an oxygen rich environment is required to enhance the p-type conductivity. Fe is an isovalent substituent on the Co (Al) site, exhibiting a preference for octahedral coordination, and forms a deep donor (acceptor) level near the center of the band gap, corresponding to a Fe(II) to Fe(III) transition." @default.
• W2079662359 created "2016-06-24" @default.
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• W2079662359 date "2008-07-11" @default.
• W2079662359 modified "2023-10-07" @default.
• W2079662359 title "Electronic, Energetic, and Chemical Effects of Intrinsic Defects and Fe-Doping of CoAl₂O₄: A DFT+<i>U</i> Study" @default.
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• W2079662359 doi "https://doi.org/10.1021/jp711566k" @default.
• W2079662359 hasPublicationYear "2008" @default.
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