材料科学
光催化
催化作用
钴
电子转移
密度泛函理论
光化学
电子
化学物理
Atom(片上系统)
化学
计算化学
物理
量子力学
冶金
生物化学
计算机科学
嵌入式系统
作者
Jing Wang,Guangfei Yu,Yuchao Wang,Shenning Liu,Jiakai Qiu,Yanjun Xu,Zhuan Wang,Yuxian Wang,Yongbing Xie,Hongbin Cao
标识
DOI:10.1002/adfm.202215245
摘要
Abstract Photocatalytic generation of • OH from O 3 is an intriguing avenue for aqueous organics degradation due to the high utilization of photogenerated electrons, but ambiguous information about charge transfer and surface‐active sites hinders the optimization of photocatalysts. In this work, a series of cobalt single‐atom catalysts (SACs) anchored on graphitic carbon nitride to improve • OH generation from O 3 via electron reduction and catalytic activation dual pathway is synthesized. Various characterization and density functional theory calculations reveal that cobalt single atoms can introduce trap states for holes, which improve the light‐harvesting ability and accelerate the transfer of electrons and holes. Meanwhile, Co single atoms can also act as active sites to accelerate ozone decomposition and produce • OH directly. Particularly, the influence of different surface densities of Co single atoms on photogenerated electron supply and surface reaction is disclosed. A higher density of Co provided more active sites for O 3 catalytic activation, but the narrowed distance between oxidation and reduction centers reduces the supply of available electrons by worsening the charge recombination. This work offers an atomic‐level correlation of the isolated metal density and photocatalytic properties, and can scientifically guide the design of high‐performance photocatalysts for organic synthesis and water purification.
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