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

Scientific Reports (Nov 2024)

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

Affiliations

Yuexing Zhang: 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
Junhao Peng: 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
Guangsong Zhang: 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
Xingguo Zhang: 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
Shuai Zhang: 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
Qing Li: 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
Guanfeng Tian: 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
Xiaoli Wang: 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
Ping Wu: 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
Xue-Li Chen: Jiangxi Provincial Key Laboratory of Low-Carbon Solid Waste Recycling, School of Geography and Environmental Engineering, Gannan Normal University

DOI: https://doi.org/10.1038/s41598-024-79563-0
Journal volume & issue: Vol. 14, no. 1
pp. 1 – 10

Abstract

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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.

Published in Scientific Reports

ISSN: 2045-2322 (Online)
Publisher: Nature Portfolio
Country of publisher: United Kingdom
LCC subjects: Medicine; Science
Website: https://www.nature.com/srep/

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