{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Yuan P"],"funding":["National Key R&D Program of China","Shandong Provincial Key Research and Development Program projects","National Natural Science Foundation of China","Taishan Scholars Program"],"pagination":["e04887"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12376655"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["12(31)"],"pubmed_abstract":["This report examines the oxygen reduction reaction (ORR) catalyzed by iron-polyphthalocyanine (FePPc) and pyrazine-linked iron-coordinated tetrapyrrole (Pz-FeTPr) conjugated organic polymer (COP) catalysts, utilizing grand-canonical density functional theory (GC-DFT) and microkinetic (MK) simulations. The computed half-wave potential for AA stacking FePPc under alkaline conditions is in strong agreement with experimental findings. The ORR mechanism for AA stacking FePPc is characterized by the <sup>*</sup>O<sub>2</sub> mechanism ( O2→∗O2→∗OOH→∗O→∗OH→H2O${{\\rm{O}}_2} \\to ^*{O_2} \\to ^*OOH \\to ^*O \\to ^*OH \\to {H_2}O$ ), with the Fe site serving as the active site. In the case of Pz-FeTPr, the ORR mechanism is similarly governed by the <sup>*</sup>O<sub>2</sub> mechanism, with the Fe site remaining the active site at lower potentials (less than 0.5 V<sub>RHE</sub>, vs reversible hydrogen electrode). However, at higher potentials (greater than 0.5 V<sub>RHE</sub>), the Fe site becomes obstructed by O2-$O_2^ - $ , resulting in a shift of the active site from the Fe site to a neighboring C site (designated as type A3). The corresponding ORR mechanism at the C site is denoted as O2-$O_2^ - $ mechanism ( O2→O2-→∗O2-→∗OOH→∗O→∗OH→H2O${{\\rm{O}}_2} \\to O_2^ - \\to ^*O_2^ - \\to {\\rm{^*OOH}} \\to {\\rm{^*O}} \\to {\\rm{^*OH}} \\to {{\\rm{H}}_2}{\\rm{O}}$ ). This mechanism yields a calculated half-wave potential that aligns well with experimental observations. The mechanisms identified for FePPc and Pz-FeTPr can be substantiated by the Raman signals detected in experimental studies."],"journal":["Advanced science (Weinheim, Baden-Wurttemberg, Germany)"],"pubmed_title":["Exploration of Oxygen Reduction Reaction Catalyzed by FePPc and Pz-FeTPr Conjugated Organic Polymer: Insights From Grand-Canonical Density Functional Theory."],"pmcid":["PMC12376655"],"funding_grant_id":["22120102005","tstp20240844","2022YFB3603001","2024CXPT036"],"pubmed_authors":["Yuan P","Li C","Zhang J","Wang F","Chen X","Zhao Y"],"additional_accession":[]},"is_claimable":false,"name":"Exploration of Oxygen Reduction Reaction Catalyzed by FePPc and Pz-FeTPr Conjugated Organic Polymer: Insights From Grand-Canonical Density Functional Theory.","description":"This report examines the oxygen reduction reaction (ORR) catalyzed by iron-polyphthalocyanine (FePPc) and pyrazine-linked iron-coordinated tetrapyrrole (Pz-FeTPr) conjugated organic polymer (COP) catalysts, utilizing grand-canonical density functional theory (GC-DFT) and microkinetic (MK) simulations. The computed half-wave potential for AA stacking FePPc under alkaline conditions is in strong agreement with experimental findings. The ORR mechanism for AA stacking FePPc is characterized by the <sup>*</sup>O<sub>2</sub> mechanism ( O2→∗O2→∗OOH→∗O→∗OH→H2O${{\\rm{O}}_2} \\to ^*{O_2} \\to ^*OOH \\to ^*O \\to ^*OH \\to {H_2}O$ ), with the Fe site serving as the active site. In the case of Pz-FeTPr, the ORR mechanism is similarly governed by the <sup>*</sup>O<sub>2</sub> mechanism, with the Fe site remaining the active site at lower potentials (less than 0.5 V<sub>RHE</sub>, vs reversible hydrogen electrode). However, at higher potentials (greater than 0.5 V<sub>RHE</sub>), the Fe site becomes obstructed by O2-$O_2^ - $ , resulting in a shift of the active site from the Fe site to a neighboring C site (designated as type A3). The corresponding ORR mechanism at the C site is denoted as O2-$O_2^ - $ mechanism ( O2→O2-→∗O2-→∗OOH→∗O→∗OH→H2O${{\\rm{O}}_2} \\to O_2^ - \\to ^*O_2^ - \\to {\\rm{^*OOH}} \\to {\\rm{^*O}} \\to {\\rm{^*OH}} \\to {{\\rm{H}}_2}{\\rm{O}}$ ). This mechanism yields a calculated half-wave potential that aligns well with experimental observations. The mechanisms identified for FePPc and Pz-FeTPr can be substantiated by the Raman signals detected in experimental studies.","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Aug","modification":"2026-05-09T17:46:12.347Z","creation":"2026-04-08T01:08:59.692Z"},"accession":"S-EPMC12376655","cross_references":{"pubmed":["40444583"],"doi":["10.1002/advs.202504887"]}}