Density functional theory calculations on materials in photocatalysis

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.