Mechanism of CO2 photoreduction by selenium-doped carbon nitride with cobalt clusters as cocatalysts

被引：3

作者：

Hu, Yuanyuan ^{[1
]}

Wu, Ting ^{[1
]}

Li, Yi ^{[1
,2
]}

Zhang, Yongfan ^{[1
,2
]}

Lin, Wei ^{[1
,2
]}

机构：

[1] Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China

[2] Xiamen Univ, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2023年 / 25卷 / 12期

基金：

中国国家自然科学基金;

关键词：

PHOTOCATALYTIC REDUCTION; FUEL PRODUCTION; OXYGEN; G-C3N4; CONVERSION; NITROGEN; CH3OH;

D O I：

10.1039/d2cp05872c

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Doping is an efficient strategy for improving the photocatalytic activity and tuning the electronic structure of carbon nitride. Selenium-doped melon carbon nitride (Se-doped melon CN) as a promising photocatalyst for CO2 reduction is investigated using density functional theory calculations. In addition, considering the special role of a cocatalyst in CO2 reduction, we have explored the electronic and optical properties of Co-4 clusters loaded on the Se-doped melon CN surface. After loading cobalt clusters, CO2 activation is significantly improved, with preference for the 8-electron product CH4, as the 2-electron products have higher desorption energies. Overall, this work provides a microscopic understanding of the CO2 reduction mechanism on Se-doped melon CN with cobalt as the co-catalyst.

引用

页码：8705 / 8713

页数：9

共 69 条

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