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• W1981079892 abstract "Density functional theory (DFT) calculations were performed on the NO reduction on the silicon (Si)-doped graphene. The results showed that monomeric NO dissociation is subject to a high barrier and large endothermicity and thus is unlikely to occur. In contrast, it was found that NO can easily be converted into N2O through a dimer mechanism. In this process, a two-step mechanism was identified: (i) the coupling of two NO molecules into a (NO)2 dimer, followed by (ii) the dissociation of (NO)2 dimer into N2O + Oad. In the energetically most favorable pathway, the trans-(NO)2 dimer was shown to be a necessary intermediate with a total energy barrier of 0.464 eV. The catalytic reactivity of Si-doped graphene to NO reduction was interpreted on the basis of the projected density of states and charge transfer." @default.
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• W1981079892 date "2013-06-21" @default.
• W1981079892 modified "2023-10-14" @default.
• W1981079892 title "Silicon-Doped Graphene: An Effective and Metal-Free Catalyst for NO Reduction to N₂O?" @default.
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• W1981079892 doi "https://doi.org/10.1021/am400563g" @default.
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