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- W1655882556 abstract "The adsorption and dissociation of dioxygen on the Ir(111) surface have been studied using periodic self-consistent density functional theory (DFT-GGA) calculations. Three di-σ-type chemisorbed molecular precursors are identified: One is located over bridge sites and has a binding energy of −1.3 eV and a bond length of 1.4 Å; the other two are located over threefold hollows and have similar binding energies of ca. −1.2 eV and bond lengths of ca. 1.5 Å. None are magnetic, suggesting a peroxo (O22−) nature for these precursors. The minimum energy path for O2 dissociation is determined using the nudged elastic band method, and a very small activation energy is found, ca. 0.06 eV." @default.
- W1655882556 created "2016-06-24" @default.
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- W1655882556 date "2002-06-07" @default.
- W1655882556 modified "2023-10-09" @default.
- W1655882556 title "Adsorption and dissociation of O2 on Ir(111)" @default.
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- W1655882556 doi "https://doi.org/10.1063/1.1479716" @default.
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