An ab initio microkinetic study of propane combustion over adjacent Pt1 on CeO2 (1 1 0) surface

Abstract

C3H8 combustion is a vital important issue in elimination of automobile exhausts and volatile organic compounds (VOCs) emissions. However, establishing the reaction network for large molecule like C3H8 species is still a great challenge. Here we figured out the atomic mechanism of C3H8 oxidation on two adjacent Pt1 on CeO2 surface by DFT calculation. The optimized reaction route was established step by step follow the principles that each intermediate product was lowest in energy among several candidates and the two atoms to bond or react in each step were accessible in spatial distance. Microkinetic simulation was further conducted on our self-developed procedure: CATKINAS. The results indicated that the rate-determining steps are changing with elevated temperatures; CO desorption and dissociation of adsorbed O2 are the rate-determining steps at low temperature and high temperature, respectively. This research will help to get a better understanding of atomic C3H8 oxidation process and guide us to design high-performance metal catalysts.