{"id":{"repo_id":"buffalo","oai_identifier":"oai:ubir.buffalo.edu:10477/78008"},"canonical_url":"https://search.dev.ndltd.org/etd/buffalo/oai:ubir.buffalo.edu:10477/78008","repository":{"repo_id":"buffalo","name":"Buffalo","base_url":"https://ubir.buffalo.edu/oai/request"},"display":{"title":"Theoretical Study of oxygen reduction reaction (ORR) on poly-terthiophene","abstract":"M.S.","abstract_html":"M.S.","abstract_has_math":false,"creators":["Wang, Xiaoyu; 0000-0001-7549-6010"],"institution":"State University of New York at Buffalo","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":null,"school":null,"contributors":["Dupuis, Michel","Chemical and Biological Engineering"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2018,"date_issued":"2018-06-28T20:32:34Z","date_published":"2018-06-28T20:32:34Z","updated_at":"2026-07-27T19:05:05Z","subjects":["chemical engineering"],"languages":["eng"],"rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/10477/78008","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Dupuis, Michel","Chemical and Biological Engineering"]},{"key":"dc:creator","label":"Author","values":["Wang, Xiaoyu; 0000-0001-7549-6010"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2018-06-28T20:32:34Z","2018","2018-05-14 10:09:45"]},{"key":"dc:publisher","label":"Institution","values":["State University of New York at Buffalo"]},{"key":"dc:type","label":"Dc Type","values":["Text","Thesis"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["chemical engineering"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/10477/78008"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["M.S.","We report on an investigation of the overall mechanism of the reaction of reduction of molecular oxygen (ORR reaction) on poly-terthiophene by means of Density Functional Theory (DFT) computation. The calculations predict a large electron affinity of terthiophene (THP) of ~2.4 eV in aqueous phase that supports the idea that activation of the polymer catalyst occurs via an initial one-electron reduction step. The activation step is followed by O2 addition and a one-proton-one-electron coupled reduction to form a key stable peroxide radical anion intermediate THP-OOH-. The anion undergoes a unimolecular dissociation leading to hydro-peroxide OOH- anion formation (the 2-electron reduction pathway of molecular oxygen) over an activation barrier of ~ 0.16 eV selectively over hydroxide OH- anion (the 4-electron reduction pathway of O2) over an activation barrier of ~ 0.29 eV. Henry Eyring’s transition state theory predicts the rate of OOH- evolution to be ~ two orders of magnitude faster than OH- evolution."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Theoretical Study of oxygen reduction reaction (ORR) on poly-terthiophene"]}]}],"canonical_facts":{"dc:contributor":["Dupuis, Michel","Chemical and Biological Engineering"],"dc:creator":["Wang, Xiaoyu; 0000-0001-7549-6010"],"dc:date":["2018-06-28T20:32:34Z","2018","2018-05-14 10:09:45"],"dc:description":["M.S.","We report on an investigation of the overall mechanism of the reaction of reduction of molecular oxygen (ORR reaction) on poly-terthiophene by means of Density Functional Theory (DFT) computation. The calculations predict a large electron affinity of terthiophene (THP) of ~2.4 eV in aqueous phase that supports the idea that activation of the polymer catalyst occurs via an initial one-electron reduction step. The activation step is followed by O2 addition and a one-proton-one-electron coupled reduction to form a key stable peroxide radical anion intermediate THP-OOH-. The anion undergoes a unimolecular dissociation leading to hydro-peroxide OOH- anion formation (the 2-electron reduction pathway of molecular oxygen) over an activation barrier of ~ 0.16 eV selectively over hydroxide OH- anion (the 4-electron reduction pathway of O2) over an activation barrier of ~ 0.29 eV. Henry Eyring’s transition state theory predicts the rate of OOH- evolution to be ~ two orders of magnitude faster than OH- evolution."],"dc:format":["application/pdf"],"dc:identifier":["http://hdl.handle.net/10477/78008"],"dc:language":["eng"],"dc:publisher":["State University of New York at Buffalo"],"dc:rights":["Users of works found in University at Buffalo Institutional Repository (UBIR) are responsible for identifying and contacting the copyright owner for permission to reuse. University at Buffalo Libraries do not manage rights for copyright-protected works and cannot assist with permissions.","Copyright retained by author."],"dc:subject":["chemical engineering"],"dc:title":["Theoretical Study of oxygen reduction reaction (ORR) on poly-terthiophene"],"dc:type":["Text","Thesis"]},"updated_at":"2026-07-27T19:05:05Z"}