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Keywords:

  • electronic structures/processes/mechanism;
  • sensors;
  • structure property relationships

Abstract

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 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