摘要
To improve the photocatalytic performance of pristine photocatalysts,element doping,construction of composites and fabrication of novel nanostructures are recognized as universal modification methods.These methods have been experimentally verified to be effective in manifold photocatalytic application over various photocatalysts.Density functional theory(DFT)calculation is a powerful and fundamental tool to pinpoint the intrinsic mechanism of the enhanced photocatalytic activity.And it holds the degree of precision ranging from atoms,molecules to unit cells.Herein,recent DFT calculation research progress of modified s-triazine-based graphitic carbon nitride(g-C3N4)systems as photocatalysts is summarized.To specify,we collected information of doping site,formation energy,geometric,and electronic properties.We also discussed the synergistic effect of work function,Fermi level and band edge position on the built-in electric field,transfer route of photogenerated charge carriers and photocatalytic mechanism(traditional typeⅡor direct Z-scheme heterostructure).Moreover,we analyzed the geometric configuration,band structure,and stability of g-C3N4 nanocluster,nanoribbon,and nanotube.Finally,future perspective in the further theoretical revelation of g-C3N4-based photocatalysts is proposed.
基金
This work was supported by NSFC(U1705251,21573170,21905219,and 21433007)
National Postdoctoral Program for Innovative Talents(BX20180231)
Fundamental Research Funds for the Central Universities(WUT:2018IVA089)
Innovative Research Funds of SKLWUT(2017-ZD-4)
Opening Project of Key Laboratory of Optoelectronic Chemical Materials and Devices,Ministry of Education,Jianghan University(JDGD-201704).
