articleApplied Catalysis B: EnvironmentalFeb 6, 2017Closed access

First principle investigation of halogen-doped monolayer g-C3N4 photocatalyst

BZBicheng ZhuJZJinfeng ZhangCJChuanjia JiangBCBei ChengJYJiaguo Yu

Wuhan University of Technology · King Abdulaziz University

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Topics
Keywords
  • Monolayer
  • CASTEP
  • HOMO/LUMO
  • Electronegativity
  • Density functional theory
  • Halogen
  • Band gap
  • Materials science
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