Metal substitution in the metalloporphyrin linker of metal-organic framework PCN-601 for photocatalytic CO2 reduction

被引:11
作者
Liu, Ting-Ting [1 ,2 ,3 ]
Wu, Xin-Ping [1 ,2 ,3 ]
Gong, Xue-Qing [1 ,2 ,3 ]
机构
[1] East China Univ Sci & Technol, Key Lab Adv Mat, Feringa Nobel Prize Scientist Joint Res Ctr, Ctr Computat Chem, 130 Meilong Rd, Shanghai 200237, Peoples R China
[2] East China Univ Sci & Technol, Joint Int Res Lab Precis Chem & Mol Engn, Feringa Nobel Prize Scientist Joint Res Ctr, Ctr Computat Chem, 130 Meilong Rd, Shanghai 200237, Peoples R China
[3] East China Univ Sci & Technol, Res Inst Ind Catalysis, Sch Chem & Mol Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China
来源
JOURNAL OF PHYSICS-ENERGY | 2021年 / 3卷 / 03期
基金
中国国家自然科学基金;
关键词
metal-organic framework; photocatalysis; carbon dioxide; density functional theory calculations; CARBON-DIOXIDE; CONVERSION; SEPARATION; DYNAMICS;
D O I
10.1088/2515-7655/abf41b
中图分类号
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号
0807 ; 0820 ;
摘要
Metalloporphyrinic metal-organic framework PCN-601 exhibits high photocatalytic performance for CO2 reduction. The photoreduction site was speculated to be the Ni atoms in the nodes and thus the single Ni atoms in the porphyrin centers are not effectively utilized. In this study, we applied Kohn-Sham density functional theory to investigate the effect of metal (Fe, Co, or Cu) substitution in the Ni-porphyrin linker of PCN-601 on the photocatalytic CO2 reduction. Our results show that the photocatalytic properties of Ni-porphyrin-based PCN-601, including photoexcitation, visible-light absorption, vacuum-aligned energy level, and CO2 adsorption strength and configuration, can be further optimized by Fe substitution in the Ni-porphyrin linker. In addition, Co-porphyrin-based PCN-601 is also found to be a promising candidate for CO2 photoreduction though its visible-light absorption is relatively weak in comparison with its Fe- and Ni-based analogs.
引用
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页数:10
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