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• W1982694558 abstract "We have carried out a systematic study of N2O dissociation on a TiO2 (110) surface by means of plane-wave pseudopotential density-functional theory calculations. We have made use of both static and dynamic calculations in order to elucidate N2O decomposition mechanisms. We find that dissociation is not favorable on the stoichiometric surface. On the other hand, the presence of oxygen bridging vacancies make the N2O decomposition possible. The role of the defective surface is to provide electrons to the adsorbed molecule. We find two channels for decomposition, depending on whether the molecule is adsorbed with the O or the N end of the molecule on a vacancy. The first case is energetically downhill and proceeds spontaneously, leading to N2 ejection from the surface and vacancy oxidation. The second case relies on the formation of an intermediate bridging configuration of the adsorbed molecule and is hindered by a small energy barrier. In this case, molecule breaking produces N2 in the gas phase and leaves oxygen adatoms on the surface. We relate our results to recent experimental findings." @default.
• W1982694558 created "2016-06-24" @default.
• W1982694558 creator A5058865725 @default.
• W1982694558 creator A5074464495 @default.
• W1982694558 date "2005-08-09" @default.
• W1982694558 modified "2023-10-01" @default.
• W1982694558 title "N₂O Decomposition on TiO₂ (110) from Dynamic First-Principles Calculations" @default.
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• W1982694558 doi "https://doi.org/10.1021/jp053652o" @default.
• W1982694558 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16853062" @default.
• W1982694558 hasPublicationYear "2005" @default.
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