Tuning structures and catalysis performance of two-dimensional covalent organic frameworks based on copper phthalocyanine building block and phenyl connector

Yuexing Zhang; Junhao Peng; Guangsong Zhang; Xingguo Zhang; Shuai Zhang; Qing Li; Guanfeng Tian; Xiaoli Wang; Ping Wu; Xue-Li Chen

doi:10.1038/s41598-024-79563-0

Tuning structures and catalysis performance of two-dimensional covalent organic frameworks based on copper phthalocyanine building block and phenyl connector

Sci Rep. 2024 Nov 16;14(1):28300. doi: 10.1038/s41598-024-79563-0.

Authors

Affiliations

¹ Shandong Provincial Key Laboratory of Monocrystalline Silicon Semiconductor Materials and Technology, Shandong Provincial Engineering Research Center of Organic Functional Materials and Green Low-Carbon Technology, Shandong Universities Engineering Research Center of Integrated Circuits Functional Materials and Expanded Applications, College of Chemistry and Chemical Engineering, Dezhou University, Dezhou, 253023, P. R. China. zhangyuexing@sdu.edu.cn.
² Shandong Provincial Key Laboratory of Monocrystalline Silicon Semiconductor Materials and Technology, Shandong Provincial Engineering Research Center of Organic Functional Materials and Green Low-Carbon Technology, Shandong Universities Engineering Research Center of Integrated Circuits Functional Materials and Expanded Applications, College of Chemistry and Chemical Engineering, Dezhou University, Dezhou, 253023, P. R. China.
³ Jiangxi Provincial Key Laboratory of Low-Carbon Solid Waste Recycling, School of Geography and Environmental Engineering, Gannan Normal University, Ganzhou, 341000, P. R. China. xueli089@foxmail.com.

^# Contributed equally.

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 CO₂ 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 CO₂RR 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 CO₂ 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.

Keywords: CO2 reduction reaction; COF; Copper phthalocyanine; Electrocatalyst; First principle calculation.

Abstract

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