文献类型：期刊文献

英文题名：ABO3 perovskite catalyst screening for chemical looping methane partial oxidation from descriptor-based microkinetic analysis

作者：Niu, Zi-Hua[1];Yang, Jie[1];Zhou, Ze-Yi[1];Lei, Ming[1];Sui, Zhi-Jun[1];Chen, De[2];Zhou, Xing-Gui[1];Zhu, Yi-An[1]

机构：[1]East China Univ Sci & Technol, Sch Chem Engn, State Key Lab Chem Engn, UNILAB, Shanghai 200237, Peoples R China;[2]Norwegian Univ Sci & Technol, Dept Chem Engn, N-7491 Trondheim, Norway

年份：2024

卷号：292

外文期刊名：CHEMICAL ENGINEERING SCIENCE

收录：;EI(收录号：20241215764501);WOS:【SCI-EXPANDED(收录号:WOS:001222205600001)】；

基金：This work is supported by the National Natural Science Foundation of China (22073027, 21473053, and 91645122) and the research council of Norway through the innovation project for the industrial sector (340988). The computational time provided by the Notur project is highly acknowledged.

语种：英文

外文关键词：DFT; Scaling relations; Descriptor; Volcano curve; Oxygen vacancy formation energy

摘要：DFT calculations and descriptor-based microkinetic analysis have been performed to screen ABO(3) perovskite catalysts for methane partial oxidation. The scaling relations indicate the adsorption energies of H@O and CH3@B have the capability of representing the energetics of methane oxidation, and bulk oxygen vacancy formation energy is identified to be a better single descriptor of the kinetics. The resultant volcano-shaped plot shows the catalytic activity varies in the order LaMnO3 > LaFeO3 > LaCoO3 approximate to LaCrO3, which agrees with the experimental findings and thus validates our theoretical predications. By screening 667 combinations of A- and B-cations based on electron neutrality, structural tolerance factors, and experimental verification, 77 ABO(3) have been identified to be stable. Of them, SrRuO3, SmRhO3, LaIrO3, NdRhO3, and BaOsO3 are located at the summit of the volcano, which also exhibit satisfactory CO selectivity and enhanced carbon resistance compared to LaFeO3, and may act as the oxygen carrier candidates.