Density functional theory calculations on materials in photocatalysis

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.

Name dc:type.qualificationname

Doctor of Philosophy

Level dc:type.qualificationlevel

Doctoral Thesis

Grantor dc:publisher.institution

Queen's University Belfast

Year dc:date.issued

2021

Author dc:creator

• Yue, Mingjian

Advisor dc:contributor.advisor

• Huang, Meilan

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

Language dc:language

eng

Identifier

oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe

OAI identifier oai:identifier

oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe