AUTHOR=Li Yang , Peng Peng , Huo Feng , Shao Xiaohong , Xiang Zhonghua 

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

JOURNAL=Frontiers in Materials

VOLUME=6

YEAR=2019

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2019.00244

DOI=10.3389/fmats.2019.00244

ISSN=2296-8016

ABSTRACT=<p>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, <italic>n</italic> = 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.</p>