Density functional theory calculations on materials in photocatalysis

  • Mingjian Yue

Student thesis: Doctoral ThesisDoctor of Philosophy


Solar energy which possesses many advantages such as high energy capacity and exhaustive resources has been considered to be the most promising energy to fulfill the growing energy appetite. To effectively harvest the solar energy, photocatalytic water splitting reaction, which transfers the solar energy to the chemical energy contained in HH bonding, has drawn vast attention given that hydrogen molecules are environmentally friendly. In this thesis, we report density functional theory (DFT) calculations on several promising semiconductor materials used in photocatalytic water splitting aiming to achieve a better understanding on a theoretical level. In chapter 3, we report extensive DFT calculations on the perovskite materials. In chapter 4, we present an investigation of how the photogenerated holes exist in the novel graphitic carbon nitride (g-C3N4) material. In chapters 5 and 6, we focus on the conventional TiO2 material and focused on the more favoured hydrogen coupling mechanism and the electron transfer step in defected system, respectively.
Date of AwardJul 2021
Original languageEnglish
Awarding Institution
  • Queen's University Belfast
SupervisorPeijun Hu (Supervisor) & Meilan Huang (Supervisor)


  • Photocatalysis
  • DFT
  • perovskite
  • g-C3N4
  • TiO2

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