Two-Dimensional Closed Conjugated Covalent Organic Polymers for Oxygen Reduction Reaction

Frontiers in Materials

Feng Huo¹  Xiaohong Shao²  Zhonghua Xiang³  Yang Li³  Peng Peng³ 

[1] Beijing Key Laboratory of Ionic Liquids Clean Process, State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China;College of Science, Beijing University of Chemical Technology, Beijing, China;State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing, China;

关键词: covalent organic polymers;    oxygen reduction reaction;    first principle calculation;    2D materials;    conjugated system;   

DOI  :  10.3389/fmats.2019.00244

来源: DOAJ

【 摘 要 】

Two-dimensional Covalent Organic Polymers (COPs) which are used to catalyze oxygen reduction reaction (ORR) in regenerative fuel cells have been researched by efforts. However, due to the lack of closed conjugated molecular structures, most COPs demonstrate limited catalytic performance. In this work, four alternative COPs containing different conjugated π-bonds are designed (termed as COP-Bn, n = 3, 4, 5, 6) and studied based on Charge Density Analysis, Density of States (DOS), Band Structure Analysis, First-principle, and Density Functional Theory (DFT) calculations toward catalyzing ORR. Our outcomes reveal that COPs with larger conjugated structures (e.g., COP-B5 and COP-B6) can achieve higher activity during ORR catalysis.

【 授权许可】

Unknown