A computational chemist approach to gas sensors modeling the response of SnO2 to CO, O2, and H2O gases

A computational chemist approach to gas sensors : modeling the response of SnO2 to CO, O2, and H2O gases

Copyright © 2011 Wiley Periodicals, Inc.

Bibliographische Detailangaben
Veröffentlicht in:Journal of computational chemistry. - 1984. - 33(2012), 3 vom: 30. Jan., Seite 247-58
1. Verfasser: Ducéré, Jean-Marie (VerfasserIn)
Weitere Verfasser: Hemeryck, Anne, Estève, Alain, Rouhani, Mehdi Djafari, Landa, Georges, Ménini, Philippe, Tropis, Cyril, Maisonnat, André, Fau, Pierre, Chaudret, Bruno
Format: Online-Aufsatz
Sprache:English
Veröffentlicht: 2012
Zugriff auf das übergeordnete Werk:Journal of computational chemistry
Schlagworte:Journal Article
Beschreibung
Zusammenfassung:Copyright © 2011 Wiley Periodicals, Inc.
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
Beschreibung:Date Completed 03.04.2012
Date Revised 15.12.2011
published: Print-Electronic
Citation Status PubMed-not-MEDLINE
ISSN:1096-987X
DOI:10.1002/jcc.21959