Premium
A computational chemist approach to gas sensors: Modeling the response of SnO 2 to CO, O 2 , and H 2 O Gases
Author(s) -
Ducéré JeanMarie,
Hemeryck Anne,
Estève Alain,
Rouhani Mehdi Djafari,
Landa Georges,
Ménini Philippe,
Tropis Cyril,
Maisonnat André,
Fau Pierre,
Chaudret Bruno
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21959
Subject(s) - mesoscopic physics , density functional theory , catalysis , chemistry , computational chemistry , computer science , physics , organic chemistry , quantum mechanics
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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012