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• W2010114504 abstract "We have performed density functional theory simulations applied to slabs to study the dehydrogenation of ammonia on the surface of clean and atomic oxygen or hydroxyl precovered Au(111). Ammonia does not dissociate unimolecularly on the surface and needs a proton scavenger to drive decomposition. O atoms or hydroxyl groups on the surface are basic enough to attract the first H atom from the molecule and are also needed in the resting dehydrogenation steps. Recombination steps to form N2 and NO are hindered by barriers lower than those on Pt or Rh(111) due to the low interaction energies of molecular moieties with the Au(111) surface. The barrier for N2 formation is in any case lower than that of NO in agreement with the high selectivity observed toward N2. Finally, coverage effects are discussed for the competing reactions." @default.
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• W2010114504 date "2007-12-08" @default.
• W2010114504 modified "2023-10-06" @default.
• W2010114504 title "NH₃ Oxidation on Oxygen-Precovered Au(111): A Density Functional Theory Study on Selectivity" @default.
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• W2010114504 doi "https://doi.org/10.1021/jp077205f" @default.
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