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• W2111109770 abstract "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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012" @default.
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• W2111109770 date "2011-11-21" @default.
• W2111109770 modified "2023-10-18" @default.
• W2111109770 title "A computational chemist approach to gas sensors: Modeling the response of SnO2 to CO, O2, and H2O Gases" @default.
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• W2111109770 doi "https://doi.org/10.1002/jcc.21959" @default.
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