基于铜酞菁结构单元和苯基连接体的二维共价有机框架的结构调控与催化性能
Tuning structures and catalysis performance of two-dimensional covalent organic frameworks based on copper phthalocyanine building block and phenyl connector.
作者信息
Zhang Yuexing, Peng Junhao, Zhang Guangsong, Zhang Xingguo, Zhang Shuai, Li Qing, Tian Guanfeng, Wang Xiaoli, Wu Ping, Chen Xue-Li
机构信息
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.
Jiangxi Provincial Key Laboratory of Low-Carbon Solid Waste Recycling, School of Geography and Environmental Engineering, Gannan Normal University, Ganzhou, 341000, P. R. China.
出版信息
Sci Rep. 2024 Nov 16;14(1):28300. doi: 10.1038/s41598-024-79563-0.
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.
基于实验报道的以铜酞菁（CuPc）为结构单元、氰基取代苯基为连接体的稳定且导电的二维共价有机框架（CuCOF-CN）作为电催化一氧化碳还原反应（CORR）的催化剂，对CuCOF-CN及其氰基被氢取代的类似物（CuCOF）进行了第一性原理计算。对这两种催化剂的晶体结构、电子性质和CORR性能进行比较研究发现，与CuCOF-CN相比，CuCOF具有更小的晶体单元尺寸、Cu和CuPc片段上更多的正电荷、更小的带隙以及更低的CO RR反应势垒。CuCOF被认为是具有良好环境友好性的潜在优良电催化剂。取代基效应以及结构-性质-性能关系将有助于设计和制备新型电催化剂。
Zotero 插件