{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["18(1)"],"submitter":["Zhou Y"],"pubmed_abstract":["Elucidating the structure-activity relationship between the electronic structure of catalytic active sites and oxygen evolution reaction (OER) activity at the orbital level is critical yet challenging in lithium-oxygen (Li-O<sub>2</sub>) batteries. Herein, employing frontier molecular orbital theory, we designed a Pt-based catalyst as a model cathode to investigate the influence of frontier orbital interactions between the Pt d<sub>z</sub><sup>2</sup> orbital and the 5σ orbital of LiO<sub>2</sub> on the OER activity. Specifically, compared to the pure Pt catalyst, the d<sub>z</sub><sup>2</sup>-d<sub>z</sub><sup>2</sup> orbital coupling between low-electronegativity Fe and Pt in PtFe catalyst induces predominant electron transfer from Fe to the d<sub>z</sub><sup>2</sup> frontier orbital of "],"journal":["Nano-micro letters"],"pagination":["257"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12913837"],"repository":["biostudies-literature"],"pubmed_title":["Engineering PtFe/LiO&lt;sub&gt;2&lt;/sub&gt; Frontier Orbital Interaction in Li-O&lt;sub&gt;2&lt;/sub&gt; Batteries."],"pmcid":["PMC12913837"],"pubmed_authors":["Yang H","Li J","Liu K","Feng D","Chen H","Hong G","Zhou Y","Zhu A","Liu Y","Zhang T","Yao Y","Lin D","Xue P","Luan C","Yin K"],"additional_accession":[]},"is_claimable":false,"name":"Engineering PtFe/LiO&lt;sub&gt;2&lt;/sub&gt; Frontier Orbital Interaction in Li-O&lt;sub&gt;2&lt;/sub&gt; Batteries.","description":"Elucidating the structure-activity relationship between the electronic structure of catalytic active sites and oxygen evolution reaction (OER) activity at the orbital level is critical yet challenging in lithium-oxygen (Li-O<sub>2</sub>) batteries. Herein, employing frontier molecular orbital theory, we designed a Pt-based catalyst as a model cathode to investigate the influence of frontier orbital interactions between the Pt d<sub>z</sub><sup>2</sup> orbital and the 5σ orbital of LiO<sub>2</sub> on the OER activity. Specifically, compared to the pure Pt catalyst, the d<sub>z</sub><sup>2</sup>-d<sub>z</sub><sup>2</sup> orbital coupling between low-electronegativity Fe and Pt in PtFe catalyst induces predominant electron transfer from Fe to the d<sub>z</sub><sup>2</sup> frontier orbital of ","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Feb","modification":"2026-07-16T06:49:48.091Z","creation":"2026-07-09T10:40:53.139Z"},"accession":"S-EPMC12913837","cross_references":{"pubmed":["41703186"],"doi":["10.1007/s40820-026-02085-z"]}}