文献类型：期刊文献

英文题名：An ab initio microkinetic study of propane combustion over adjacent Pt1 on CeO2 (110) surface

作者：Dong, Jinshi[1];Lai, Zhuangzhuang[2,3];Huang, Shijun[1];Li, Shengtong[1];Hu, Peijun[4,5];Wang, Haifeng[2,3];Chen, Jianfu[2,3]

机构：[1]Guangxi Univ Sci & Technol, Sch Biol & Chem Engn, Lab New Energy & Environm Catalysis, Liuzhou 545006, Guangxi, Peoples R China;[2]East China Univ Sci & Technol, Ctr Computat Chem, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[3]East China Univ Sci & Technol, Res Inst Ind Catalysis, Shanghai 200237, Peoples R China;[4]Queens Univ Belfast, Sch Chem & Chem Engn, Belfast BT9 5AG, North Ireland;[5]ShanghaiTech Univ, Sch Phys Sci & Technol, 393 Middle Huaxia Rd, Shanghai 201210, Peoples R China

年份：2023

卷号：157

外文期刊名：INORGANIC CHEMISTRY COMMUNICATIONS

收录：;EI(收录号：20230276839);WOS:【SCI-EXPANDED(收录号:WOS:001077122000001)】；

基金：This work was financially supported by the National Natural Science Foundation of China (22162005, 22203031, 92045303, 21703067) , the National Key R & D Program of China (2021YFA1500700) and the Dr. Fund of GXUST (18Z14) .

语种：英文

外文关键词：Propane combustion; Atomic reaction mechanism; Microkinetic simulation; Pt-CeO2

摘要：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 tem-peratures; 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.