The Z-scheme transfer of photogenerated electrons for CO2 photocatalytic reduction over g-ZnO/2H-MoS2 heterostructure. Issue 43 (28th October 2021)

• Record Type: Journal Article
• Authors: Ouyang, Tianwei; Guo, Jiaqing; Shen, Haochen; Mu, Manman; Shen, Yongli; Yin, Xiaohong
• Is Part Of: Nanoscale. Volume 13:Issue 43(2021)
• Page Start: 18192
• Page End: 18200
• Publication Date: 2021-10-28
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/d1nr05889d
• Languages: English
• ISSNs: 2040-3364

Abstract

Abstract : DFT study of the photocatalytic reduction on the Z-scheme g-ZnO/2H-MoS2 heterostructure promoted by band bending. Abstract : Effective separation of the photogenerated electrons and holes is critical to improve photocatalytic efficiency. To achieve this, we design a Z-scheme g-ZnO/2H-MoS2 heterostructure to spatially separate the photogenerated carriers promoting the reduction of CO2 on the surface of the heterostructure, through density functional theory (DFT) calculations. The g-ZnO/2H-MoS2 heterostructure has a narrow band gap, which is beneficial to speed up the transport of carriers. Simultaneously, the designed heterostructure forms a built-in electric field between the layers to cause band bending, which is very conducive to separate the photogenerated electrons on g-ZnO and the photogenerated holes on 2H-MoS2, and suppress their recombination effectively. Furthermore, the reaction mechanism of photocatalytic reduction of CO2 to CH4 on g-ZnO/2H-MoS2 is studied. The calculation results show that the Z-scheme charge transfer mechanism reduces the barrier of the potential energy control step compared with pristine g-ZnO and 2H-MOS2 . Our calculations lay a theoretical foundation for designing and developing high performance photocatalysts for the photocatalytic reduction of CO2 .