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

Abstract

H2 gas reaction with pristine and Au-doped SnO2 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. H2 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 H2 reactions, while O2 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.