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HomeMaterials Science ForumMaterials Science Forum Vol. 898Sensing Mechanism of SnO2 (110) Surface to NO2:...

Sensing Mechanism of SnO₂ (110) Surface to NO₂: Density Functional Theory Calculations

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Abstract:

It is necessary to develop NO₂ gas sensors as NO₂ is a pollutant. While, different from the reducing gases, oxidizing gas NO₂ will put up a complicated sensing process. Density functional theory (DFT) calculations are necessary to be performed to understand NO₂-sensing mechanisms at the atomic level. In this study we introduce NO₂ to SnO₂ (110) surface with oxygen species pre-adsorbed. The results show that NO₂ sensing mechanism of SnO₂ surface strongly depends on the concentration of oxygen in the ambient atmosphere (usually, no effects of temperature and pressure are considered). The direct interactions between NO₂ molecule and SnO₂ sub-reduced surface (with two rows of fold-coordinated bridging oxygens removed) for very low oxygen concentrations show that, NO₂ gas molecules interact directly with Sn instead of reacting with oxygen species, resulting in an increase in resistance of SnO₂. We investigate gas-sensing processes of interaction between NO₂ molecule and SnO₂ surface with pre-adsorbed oxygen species for the case of considerable high oxygen concentrations. Adsorbed molecular oxygen ions compete with adsorbing NO₂ molecules for available surface sites and electrons from the SnO₂. As the availability of oxygen ions on the SnO₂ surface increasing, the interaction between NO₂ and adsorbed oxygen species give rise to a reducing interaction, which brings a decrease in resistance of SnO₂.

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Materials Science Forum (Volume 898)

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1947-1959

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https://doi.org/10.4028/www.scientific.net/MSF.898.1947

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June 2017

Authors:

Xiaofeng Wang*, Wei Ma, Kai Ming Sun, Ji Fan Hu, Hong Wei Qin

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Charge Transfer, Gas Sensing, No₂, Oxide Semiconductor

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