期刊名称：Karbala International Journal of Modern Science
印刷版ISSN：2405-609X
电子版ISSN：2405-609X
出版年度：2020
卷号：6
期号：2
页码：1-11
语种：English
出版社：Elsevier
摘要：The reaction of H2 and O2 gases with pristine and Pd doped Sn10O16 clusters is investigated using transition state theory and density functional theory. The reaction of hydrogen and oxygen molecules is controlled by a transition state that implies crossing an activation energy hill to react with the SnO2 cluster. Our investigation performs thermodynamic calculations, including Gibbs free energy, enthalpy, and entropy of activation and reaction in the temperature range 25-500 °C. The results show that the Gibbs free energy of activation of H2 gas reaction is 0.23 and 0.18 eV for pristine and Pd doped Sn10O16 respectively at standard conditions. The reduction of 0.05 eV of the activation barrier is enough to raise the reaction rate constant by a factor of 7 between pristine and Pd doped at standard conditions. The temperature-dependent reaction rate increases continuously as the temperature increases in the investigated range. A double exponential function describes the time dependence of cluster concentration. Variation of energy gaps due to the H2 reaction explains the sensitivity values of present clusters to H2 molecules.
