{"id":{"repo_id":"qu-belfast","oai_identifier":"oai:pure.qub.ac.uk/portal:studenttheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b"},"canonical_url":"https://search.dev.ndltd.org/etd/qu-belfast/oai:pure.qub.ac.uk/portal:studenttheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b","repository":{"repo_id":"qu-belfast","name":"Queen's University Belfast","base_url":"https://pureadmin.qub.ac.uk/ws/oai"},"display":{"title":"Insight into the structure and reactivity at solid-liquid interfaces","abstract":"This Ph.D. thesis addresses numerical calculations to study the structure and reactivity at the interface between liquid water and platinum at the atomic level. The first portion of the thesis deals with the background and theoretical methods involved in the research, before presenting calculations on the properties of Pt(111) as a catalytic surface, using Molecular Dynamics (MD) coupled with Density Functional Theory (DFT), to calculate the dynamics and energetics of the reacting systems. Whereas the last chapter deals with using high dimensional neural network (HDNN) potentials to describe the structure and reaction energetics at the HCl(aq)/Pt(111) interface. This theoretical work is inspired by the lack of current experimental techniques available for exploring the interfacial water layer. The understanding of such heterogeneous systems is key for the efficient development of many technologies such as in hydrogen fuel cells and corrosion prevention strategies.<br/>","abstract_html":"This Ph.D. thesis addresses numerical calculations to study the structure and reactivity at the interface between liquid water and platinum at the atomic level. The first portion of the thesis deals with the background and theoretical methods involved in the research, before presenting calculations on the properties of Pt(111) as a catalytic surface, using Molecular Dynamics (MD) coupled with Density Functional Theory (DFT), to calculate the dynamics and energetics of the reacting systems. Whereas the last chapter deals with using high dimensional neural network (HDNN) potentials to describe the structure and reaction energetics at the HCl(aq)/Pt(111) interface. This theoretical work is inspired by the lack of current experimental techniques available for exploring the interfacial water layer. The understanding of such heterogeneous systems is key for the efficient development of many technologies such as in hydrogen fuel cells and corrosion prevention strategies.&lt;br/&gt;","abstract_has_math":false,"creators":["Rice, Peter"],"institution":"Queen's University Belfast","degree_name":"Doctor of Philosophy","degree_level":"Doctoral Thesis","degree_discipline":null,"degree_department":null,"school":null,"contributors":[],"advisors":["Thompson, Jillian"],"committee_chairs":[],"committee_members":[],"year":2020,"date_issued":"2020-7","date_published":"2020-7","updated_at":"2026-07-24T03:55:12Z","subjects":["Electrochemistry","Catalysis","Solid-Liquid Interface","Machine Learning","DFT","Molecular Dynamics"],"languages":["eng"],"rights":[],"rights_urls":[],"identifier_entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.qub.ac.uk/portal:studenttheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b"],"render_values":[{"text":"oai:pure.qub.ac.uk/portal:studenttheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b","href":null,"code":true}]}]},"links":{"outbound_url":"https://pure.qub.ac.uk/en/studentTheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b","outbound_label":"Repository record","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Thompson, Jillian"]},{"key":"dc:contributor.sponsor","label":"Sponsor","values":["Northern Ireland Department for the Economy","Engineering and Physical Sciences Research Council"]},{"key":"dc:creator","label":"Author","values":["Rice, Peter"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2020-7"]},{"key":"dc:date.issued","label":"Date","values":["2020-7"]},{"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/2d6cf248-eede-4843-a113-c2d2ecf2ce2b"]},{"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":["Electrochemistry","Catalysis","Solid-Liquid Interface","Machine Learning","DFT","Molecular Dynamics"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights.embargodate","label":"Dc Rights Embargodate","values":["2022-07-31"]},{"key":"dc:rights.embargoreason","label":"Dc Rights Embargoreason","values":["/dk/atira/pure/core/document/studentthesisembargoreason/publicationissues"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["oai:pure.qub.ac.uk/portal:studenttheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b","https://pure.qub.ac.uk/en/studentTheses/2d6cf248-eede-4843-a113-c2d2ecf2ce2b"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["https://pure.qub.ac.uk/files/193762068/THESIS_PR.pdf"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["This Ph.D. thesis addresses numerical calculations to study the structure and reactivity at the interface between liquid water and platinum at the atomic level. 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The understanding of such heterogeneous systems is key for the efficient development of many technologies such as in hydrogen fuel cells and corrosion prevention strategies.<br/>"]},{"key":"dc:title","label":"Title","values":["Insight into the structure and reactivity at solid-liquid interfaces"]}]}],"canonical_facts":{"dc:contributor.advisor":["Thompson, Jillian"],"dc:contributor.sponsor":["Northern Ireland Department for the Economy","Engineering and Physical Sciences Research Council"],"dc:creator":["Rice, Peter"],"dc:date":["2020-7"],"dc:date.issued":["2020-7"],"dc:description.abstract":["This Ph.D. thesis addresses numerical calculations to study the structure and reactivity at the interface between liquid water and platinum at the atomic level. 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