Tuning Structures and Catalysis Performance of Two-dimensional Covalent Organic Frameworks Based on Copper Phthalocyanine Building Block and Phenyl Connector

Overview

Journal Sci Rep

Specialty Science

Date 2024 Nov 16

PMID 39550466

Authors

Yuexing Zhang

Junhao Peng

Guangsong Zhang

Xingguo Zhang

Shuai Zhang

Qing Li

Guanfeng Tian

Xiaoli Wang

Ping Wu

Xue-Li Chen

Affiliations

Soon will be listed here.

Abstract

Based on the experimentally reported stable and conductive two-dimensional covalent organic frameworks with copper phthalocyanine (CuPc) as building block and cyan substituted phenyl as connector (CuCOF-CN) as an electrocatalyst for CO reduction reaction (RR), first principle calculations were performed on CuCOF-CN and its analog with the CN being replaced by H (CuCOF). Comparatively studied on the crystal structures, electronic properties, and CORR performance of the two catalysts found that CuCOF has reduced crystal unit size, more positive charge on Cu and CuPc segments, smaller band gap, and lower reaction barrier for CO RR than CuCOF-CN. CuCOF is proposed to be good potential electrocatalyst with good environment friendliness. The substituent effect and structure-property-performance relationship would help for designing and fabricating new electrocatalysts.

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