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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21959
|2 doi
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|a eng
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|a Ducéré, Jean-Marie
|e verfasserin
|4 aut
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|a A computational chemist approach to gas sensors
|b modeling the response of SnO2 to CO, O2, and H2O gases
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|c 2012
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 03.04.2012
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|a Date Revised 15.12.2011
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2011 Wiley Periodicals, Inc.
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|a A general bottom-up modeling strategy for gas sensor response to CO, O(2), H(2)O, and related mixtures exposure is demonstrated. In a first stage, we present first principles calculations that aimed at giving an unprecedented review of basic chemical mechanisms taking place at the sensor surface. Then, simulations of an operating gas sensor are performed via a mesoscopic model derived from calculated density functional theory data into a set of differential equations. Significant presence of catalytic oxidation reaction is highlighted
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|a Journal Article
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|a Hemeryck, Anne
|e verfasserin
|4 aut
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|a Estève, Alain
|e verfasserin
|4 aut
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| 700 |
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|a Rouhani, Mehdi Djafari
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Landa, Georges
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Ménini, Philippe
|e verfasserin
|4 aut
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| 700 |
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|a Tropis, Cyril
|e verfasserin
|4 aut
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| 700 |
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|a Maisonnat, André
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Fau, Pierre
|e verfasserin
|4 aut
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| 700 |
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|a Chaudret, Bruno
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 3 vom: 30. Jan., Seite 247-58
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:33
|g year:2012
|g number:3
|g day:30
|g month:01
|g pages:247-58
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|u http://dx.doi.org/10.1002/jcc.21959
|3 Volltext
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