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231224s2011 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21690
|2 doi
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|a pubmed24n0688.xml
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|a (NLM)21387336
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|a DE-627
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Chang, Jee-Gong
|e verfasserin
|4 aut
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|a Adsorption and dissociation of NH3 on clean and hydroxylated TiO2 rutile (110) surfaces
|b a computational study
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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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|2 rdacarrier
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|a Date Completed 14.06.2011
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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 Copyright © 2010 Wiley Periodicals, Inc.
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|a The adsorption and dissociation of NH(3) on the clean and hydroxylated TiO(2) rutile (110) surfaces have been investigated by the first-principles calculations. The monodentate adsorbates such as H(3)N-Ti(a), H(2)N-Ti(a), N-Ti(a), H(2)N-O(a), HN-O(a), N-O(a) and H-O(a), as well as the bidentate adsorbate, Ti-N-Ti(a) can be formed on the clean surface. It is found that the hydroxyl group enhances the adsorption of certain adsorbates on the five-fold-coordinated Ti atoms (5c-Ti), namely H(2)N-Ti(a), HN-Ti(a), N-Ti(a) and Ti-N-Ti(a). In addition, the adsorption energy increases as the number of hydroxyl groups increases. On the contrary, the opposite effect is found for those on the two-fold-coordinated O atoms (2c-O). The enhanced adsorption of NH(x) (x = 1-2) on the 5c-Ti is due to the large electronegativity of the OH group, increasing the acidity of the Ti center. This also contributes to diminish the adsorption of NH(x) (x = 1-2) on the two-fold-coordinated O atoms (2c-O) decreasing its basicity. According to potential energy profile, the NH(3) dissociation on the TiO(2) surface is endothermic and the hydroxyl group is found to lower the energetics of H(2)N-Ti(a)+H-O(a) and HN-Ti(a)+2{H-O(a)}, but slightly raise the energetic of Ti-N-Ti(a)+3{H-O(a)} compare to those on the clean surface. However, the dissociation of NH(3) is found to occur on the hydroxylated surface with an overall endothermic by 31.8 kcal/mol and requires a barrier of 37.5 kcal/mol. A comparison of NH(3) on anatase surface has been discussed. The detailed electronic analysis is also carried out to gain insights into the interaction nature between adsorbate and surface
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|a Journal Article
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|a titanium dioxide
|2 NLM
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|a 15FIX9V2JP
|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 Titanium
|2 NLM
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|a D1JT611TNE
|2 NLM
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| 700 |
1 |
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|a Chen, Hsin-Tsung
|e verfasserin
|4 aut
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1 |
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|a Ju, Shin-Pon
|e verfasserin
|4 aut
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1 |
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|a Chang, Ching-Sheng
|e verfasserin
|4 aut
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1 |
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|a Weng, Meng-Hsiung
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 32(2011), 6 vom: 30. Apr., Seite 1101-12
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:32
|g year:2011
|g number:6
|g day:30
|g month:04
|g pages:1101-12
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|u http://dx.doi.org/10.1002/jcc.21690
|3 Volltext
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