Enhanced optical absorption and photocatalytic H2 production activity of g-C3N4/TiO2 heterostructure by interfacial coupling : A DFT+U study

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Yanming Lin
  • Hailong Shi
  • Zhenyi Jiang
  • Guanshi Wang
  • Xiaodong Zhang
  • Haiyan Zhu
  • Chaoyuan Zhu

Detail(s)

Original languageEnglish
Pages (from-to)9903-9913
Journal / PublicationInternational Journal of Hydrogen Energy
Volume42
Issue number15
Publication statusPublished - 13 Apr 2017

Abstract

The electronic and optical properties of g-C3N4/TiO2 heterostructure are investigated using spin-polarized DFT+U calculations. The equilibrium spacing (1.94 Å) and binding energy (24 meV/Å2) show that g-C3N4/TiO2 is a van der Waals heterostructure. And the calculated band gap of g-C3N4/TiO2 is significantly reduced compared with TiO2. Therefore, the visible light response of g-C3N4/TiO2 heterostructure is remarkably improved. Besides, the predicted type II band alignment would ensure that the electrons can migrate from g-C3N4 monolayer to anatase TiO2 (101) surface, which leads oxidation and redox reactions can occur on g-C3N4 and TiO2, respectively. Finally, a built-in electric field within the interface region will be set. Above processes can benefit the separation of photoexcited carriers and enhance the hydrogen-evolution activity. In addition, compared with TiO2, g-C3N4/TiO2 with higher conduction band minimum energy can effectively produce higher-energy electrons to reduce hydrogen ions. Moreover, the influence of composite distance and the number of g-C3N4 layers are also investigated systematically. The results indicate that the optical absorption is enhanced over the whole spectrum with the increase of the number of g-C3N4 layers. Similar visible light enhancing is also found when the composite distance is decreased.

Research Area(s)

  • Density functional theory, Electronic structure, g-C3N4/TiO2 heterostructure, Photocatalytic H2 production

Citation Format(s)

Enhanced optical absorption and photocatalytic H2 production activity of g-C3N4/TiO2 heterostructure by interfacial coupling: A DFT+U study. / Lin, Yanming; Shi, Hailong; Jiang, Zhenyi et al.
In: International Journal of Hydrogen Energy, Vol. 42, No. 15, 13.04.2017, p. 9903-9913.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review