{"id":{"repo_id":"qu-belfast","oai_identifier":"oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe"},"canonical_url":"https://search.dev.ndltd.org/etd/qu-belfast/oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe","repository":{"repo_id":"qu-belfast","name":"Queen's University Belfast","base_url":"https://pureadmin.qub.ac.uk/ws/oai"},"display":{"title":"Density functional theory calculations on materials in photocatalysis","abstract":"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.","abstract_html":"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.","abstract_has_math":false,"creators":["Yue, Mingjian"],"institution":"Queen's University Belfast","degree_name":"Doctor of Philosophy","degree_level":"Doctoral Thesis","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Huang, Meilan"],"committee_chairs":[],"committee_members":[],"year":2021,"date_issued":"2021-7","date_published":"2021-7","updated_at":"2026-07-24T03:55:51Z","subjects":["Photocatalysis","DFT","perovskite","g-C3N4","TiO2"],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe"],"render_values":[{"text":"oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe","href":null,"code":true}]}]},"links":{"outbound_url":"https://pure.qub.ac.uk/en/studentTheses/64630675-20ba-4857-b59a-96ac00b16cbe","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Huang, Meilan"]},{"key":"dc:creator","label":"Author","values":["Yue, Mingjian"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2021-7"]},{"key":"dc:date.issued","label":"Date","values":["2021-7"]},{"key":"dc:publisher.department","label":"Dc Publisher Department","values":["School of Chemistry and Chemical Engineering"]},{"key":"dc:publisher.institution","label":"Dc Publisher Institution","values":["Queen's University Belfast"]},{"key":"dc:relation.isreferencedby","label":"Dc Relation Isreferencedby","values":["https://pure.qub.ac.uk/en/studentTheses/64630675-20ba-4857-b59a-96ac00b16cbe"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.qualificationlevel","label":"Dc Type Qualificationlevel","values":["Doctoral Thesis"]},{"key":"dc:type.qualificationname","label":"Dc Type Qualificationname","values":["Doctor of Philosophy"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Photocatalysis","DFT","perovskite","g-C3N4","TiO2"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.qub.ac.uk/portal:studenttheses/64630675-20ba-4857-b59a-96ac00b16cbe","https://pure.qub.ac.uk/en/studentTheses/64630675-20ba-4857-b59a-96ac00b16cbe"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://pure.qub.ac.uk/files/232922039/Density_Functional_Theory_Calculations_on_Materials_in_Photocatalysis.pdf"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:title","label":"Title","values":["Density functional theory calculations on materials in photocatalysis"]}]}],"canonical_facts":{"dc:contributor.advisor":["Huang, Meilan"],"dc:creator":["Yue, Mingjian"],"dc:date":["2021-7"],"dc:date.issued":["2021-7"],"dc:description.abstract":["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. 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