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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1021/la203339z
|2 doi
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|a pubmed24n0709.xml
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|a eng
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|a Wang, Chia-Ching
|e verfasserin
|4 aut
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|a Density functional theory study of the oxidation of ammonia on the IrO2(110) surface
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|c 2011
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 27.03.2012
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|a Date Revised 21.11.2013
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|a published: Print-Electronic
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|a Citation Status MEDLINE
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|a © 2011 American Chemical Society
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|a In this study, we employed density functional theory (DFT) to investigate the oxidation of ammonia (NH(3)) on the IrO(2)(110) surface. We characterized the possible reaction pathways for the dehydrogenation of NH(x) species (x = 1-3) and for the formation of the oxidation products N(2), N(2)O, NO, NO(2), and H(2)O. The presence of oxygen atoms on coordinatively unsaturated sites (O(cus)) of the oxygen-rich IrO(2)(110) surface promotes the oxidation of NH(3) on the surface. In contrast, NH(3) molecules prefer undergoing desorption over oxidation on the stoichiometric IrO(2)(110) surface. Moreover, the O(cus) atoms are also the major oxidants leading to the formation of oxidation products; none of the oxidations mediated by the bridge oxygen atoms were favorable reactions. The energy barrier for formation of H(2)O as a gaseous oxidation product on the IrO(2)(110) surface is high (from 1.83 to 2.29 eV), potentially leading to the formation of nitrogen-atom-containing products at high temperature. In addition, the selectivity toward the nitrogen-atom-containing products is dominated by the coverage of O(cus) atoms on the surface; for example, a higher coverage of O(cus) atoms results in greater production of nitrogen oxides (NO, NO(2))
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a iridium oxide
|2 NLM
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|a 12030-49-8
|2 NLM
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|a Iridium
|2 NLM
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|a 44448S9773
|2 NLM
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|a Ammonia
|2 NLM
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|a 7664-41-7
|2 NLM
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|a Siao, Shih Syong
|e verfasserin
|4 aut
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|a Jiang, Jyh-Chiang
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 27(2011), 23 vom: 06. Dez., Seite 14253-9
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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|g volume:27
|g year:2011
|g number:23
|g day:06
|g month:12
|g pages:14253-9
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|u http://dx.doi.org/10.1021/la203339z
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