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.

Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 33(2012), 3 vom: 30. Jan., Seite 247-58
Auteur principal: Ducéré, Jean-Marie (Auteur)
Autres auteurs: Hemeryck, Anne, Estève, Alain, Rouhani, Mehdi Djafari, Landa, Georges, Ménini, Philippe, Tropis, Cyril, Maisonnat, André, Fau, Pierre, Chaudret, Bruno
Format: Article en ligne
Langue:English
Publié: 2012
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article
Description
Résumé: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
Description: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