A DFT study of the mechanism of Ni super
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Rajeev Prabhakar; Keiji Morokuma; Djamaladdin G. Musaev
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Article
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2006
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John Wiley and Sons
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English
⚖ 481 KB
## Abstract In the present DFT study, the catalytic mechanism of H~2~O~2~ formation in the oxidative half‐reaction of NiSOD, E‐Ni(II) + O + 2H^+^ → E‐Ni(III) + H~2~O~2~, has been investigated. The main objective of this study is to investigate the source of two protons required in this half‐reactio