Dissemin is shutting down on January 1st, 2025

Published in

Wiley, Journal of Computational Chemistry, 3(33), p. 247-258, 2011

DOI: 10.1002/jcc.21959

Links

Tools

Export citation

Search in Google Scholar

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

This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Orange circle
Postprint: archiving restricted
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

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.