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

A general bottom-up modeling strategy for gas sensor response to CO, O2, H2O, and related mixtures exposure is demonstrated. In a first stage, we present firstprinciples 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 oxidationreaction is highlighted. VC 2011 Wiley Periodicals, Inc. J Comput Chem 33: 247–258, 2012