Density functional theory combined with Gibbs free energy calculations is used to study the sensing behavior of tin dioxide (SnO $_{2})$ clusters towards chlorine gas molecules. Studied SnO₂ clusters’ results show the known property of tin dioxide being an oxygen-deficient semiconductor with the preferred stoichiometry SnO $_{1.8}$ . The kind of reactions that result in sensing Cl₂ molecules is investigated. These include oxygen replacement, chlorine molecule dissociation and van der Waals attachment. Oxygen replacement shows an increase in energy gap which is the case experimentally. Optimum sensing operating temperature towards Cl₂ molecules that results from the intersection of the highest SnO₂ adsorption and desorption Gibbs free energy lines is at 275^∘C in agreement with the experimentally measured temperature of 260^∘C.

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