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• W2046794961 startingPage "244306" @default.
• W2046794961 abstract "Nitrous oxide (N2O) is an intermediate compound formed during catalysis occurring in automobile exhaust pipes. Atomic Au in its ground state is unable to react with N2O, however, several Au excited states are bound to N2O, but not all of these states are able to activate N2O bonds. In this work, N2O capture and activation by a single Au atom are studied considering Au in the ground and excited states with multiplicities = 2, 4 and 6. The Au + N2O reactions are studied at multireference second-order perturbation level of theory using Cs symmetry. The AuN2O (4A′, 4A′′, 6A′ and 6A′′) adducts are spontaneously created from Au excited states. From these complexes, only the 4A′, 6A′ and 6A′′ states exhibit N2O activation reaction paths yielding N2, NO and O atoms as end products when N2O approaches Au excited states side-on. Cations both ground and excited states, capture N2O although only the Au+ (5A′) + N2O (1Σ+) → NAuNO+ (5A′) reaction (for the end-on and side-on approaches) shows N2O activation with N–N bond breaking. In the case of Au anions, the ground state and most of the excited states capture N2O and activation takes place according to Au− (3A′, 5A′, 5A′′) + N2O (1Σ+) → AuO− (3A′, 5A′, 5A′′) + N2(g) for the N2O end-on approach by the oxygen atom. The reaction paths show a metal-gas dative covalent bonding character. Mulliken charge population analysis obtained for the active states shows that the binding is done through charge donation and retro-donation between the metal and the N2O molecule." @default.
• W2046794961 created "2016-06-24" @default.
• W2046794961 creator A5011779006 @default.
• W2046794961 creator A5048866478 @default.
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• W2046794961 date "2010-12-28" @default.
• W2046794961 modified "2023-10-18" @default.
• W2046794961 title "The role of atomic excited states of Au on N2O capture and activation: A multireference second-order perturbation theory study" @default.
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• W2046794961 doi "https://doi.org/10.1063/1.3521269" @default.
• W2046794961 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21197992" @default.
• W2046794961 hasPublicationYear "2010" @default.
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