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- W4312455957 abstract "Tin dioxide clusters’ sensitivity to hydrogen sulfide gas using density functional theory and transition state theory is evaluated in the present work. The transition state is evaluated at a 25-500 °C temperature range. The transition state is used to evaluate the reaction rate between the SnO2 clusters and H2S gas. Theoretical results show that the response time is inversely proportional to H2S concentration, which is the same result as in the experiment. The theoretical oxygen recovery time is proportional to H2S concentration, which is due to diffusion effects in agreement with the available experimental recovery time. The theoretical gas sensitivity increases with H2S concentration due to energy gap reduction, which agrees with the experiment. Calculated Gibbs free energy of reaction, enthalpy, and entropy of reaction of the H2S gas with SnO2 cluster show that these reactions are spontaneous and exothermic in the investigated temperature range. Optimum sensitivity temperature is near H2S autoignition temperature." @default.
- W4312455957 created "2023-01-04" @default.
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- W4312455957 date "2022-01-01" @default.
- W4312455957 modified "2023-10-16" @default.
- W4312455957 title "Effect of diffusion on SnO2 clusters sensitivity to H2S gas: A transition state theory study" @default.
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- W4312455957 doi "https://doi.org/10.1063/5.0121030" @default.
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