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For the purpose of elucidating the gas sensing mechanism of SnO$_2$ for NOand NO$_2$ gases, we calculate the phase diagram of SnO$_2$(110) surface incontact with an O$_2$ and NO gas environment by means of {\it ab initio}thermodynamic method. Firstly we build a range of surface slab models of oxygenpre-adsorbed SnO$_2$(110) surfaces using (1$\times$1) and (2$\times$1) surfaceunit cells and calculate their Gibbs free energies considering only oxygenchemical potential. The fully reduced surface containing the bridging andin-plane oxygen vacancies in the oxygen-poor condition, while the fullyoxidized surface containing the bridging oxygen and oxygen dimer in theoxygen-rich condition, and the stoichiometric surface in between, were provedto be most stable. Using the selected plausible NO-adsorbed surfaces, we thendetermine the surface phase diagram of SnO$_2$(110) surfaces in($\Delta\mu_\text{O}$, $\Delta\mu_\text{NO}$) space. In the NO-rich condition,the most stable surfaces were those formed by NO adsorption on the most stablesurfaces in contact with only oxygen gas. Through the analysis of electroniccharge transferring and density of states during NO$_x$ adsorption on thesurface, we provide a meaningful understanding about the gas sensing mechanism.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

Ab initio thermodynamic study of SnO$_2$(110) surface in an O$_2$ and NO  environment: a fundamental understanding of gas sensing mechanism for NO and  NO$_2$