5 years ago

Bandgap Engineering of the g-ZnO Nanosheet via Cationic–Anionic Passivated Codoping for Visible-Light-Driven Photocatalysis

Bandgap Engineering of the g-ZnO Nanosheet via Cationic–Anionic Passivated Codoping for Visible-Light-Driven Photocatalysis
Xukai Luo, Yuhong Huang, Guangzhao Wang, Hongkuan Yuan, Hong Chen, Biao Wang
The graphene-like ZnO (g-ZnO) nanosheets were synthesized and shown to exhibit highly photocatalytic activity for the degradation of RhB under ultraviolet irradiation. In this work, we utilize cationic–anionic passivated codoping to explore the potential of the g-ZnO nanosheet for the design of efficient water redox photocatalysts by employing density functional theory calculations with the hybrid HSE06 functional. Our calculations show that anion–cation passivated codoped systems not only are more favorable than the corresponding monodoping in the g-ZnO nanosheet due to the Coulomb interactions but also effectively reduce the band gap without introducing unoccupied states which accelerate the electron–hole recombination. The charge-compensated P–Sc and C–Zr codoped g-ZnO nanosheets are energetically favorable for hydrogen evolution but not insufficient to produce oxygen, indicating that they could serve as Z-scheme photocatalysts. The C–Ti, N–Y, and P–Y codoped systems may be potential potocatalysts for photoelectrochemical water splitting to generate hydrogen due to their appropriate band gaps and band edge positions. In particular, the charge-compensated P–Y codoped g-ZnO nanosheet has the most excellent stability and the largest absorption region of visible light among these codoped systems. Further, we show that P–Y passivated codoping can reduce the overpotentials for oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) of the g-ZnO nanosheet, indicating that the OER or HER on the P–Y codoped g-ZnO nanosheet can be easier driven by the irradiation-generated holes or electrons.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b03616

DOI: 10.1021/acs.jpcc.7b03616

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