Effect of temperature on the reaction of pristine and Au-doped SnO2 pyramid clusters with H2: A transition state theory study

H 2 gas reaction with pristine and Au-doped SnO 2 clusters is calculated and compared with the experiment. A new generalized version of the Evans–Polanyi principle is employed. As a function of temperature, the transition state is used to calculate the activation of Gibbs free energy, including its components enthalpy and entropy. H 2 autoignition at elevated temperatures is considered using logistic functions. Reaction rate, response, response time, and recovery time are calculated and compared with the experiment. Results show a strong temperature dependence of H 2 reactions, while O 2 recovery reactions depend on temperature through the change of activation energy only. Promising results that need more comparisons between experiment and theory are obtained to validate the new formalism