title: A computational chemist approach to gas sensors: modeling the response of SnO2 to CO, O2, and H2O gases.
abstract: 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.
authors.affiliation: CNRS, LAAS, 7 avenue du colonel Roche, F-31077 Toulouse, France.
authors.forename: Jean-Marie
authors.initials: JM
authors.lastname: Ducéré
authors.forename: Anne
authors.initials: A
authors.lastname: Hemeryck
authors.forename: Alain
authors.initials: A
authors.lastname: Estève
authors.forename: Mehdi Djafari
authors.initials: MD
authors.lastname: Rouhani
authors.forename: Georges
authors.initials: G
authors.lastname: Landa
authors.forename: Philippe
authors.initials: P
authors.lastname: Ménini
authors.forename: Cyril
authors.initials: C
authors.lastname: Tropis
authors.forename: André
authors.initials: A
authors.lastname: Maisonnat
authors.forename: Pierre
authors.initials: P
authors.lastname: Fau
authors.forename: Bruno
authors.initials: B
authors.lastname: Chaudret