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In this study, we employed a CdSe\u2010based catalyst as a model cathode to deeply investigate the catalyst\u2013intermediate interaction and its effect on OER activity. Compared to the 4d orbital electronic states of Cd in CdSe, electron transfer from CdSe to ZnS in the CdSe\/ZnS heterojunction results in a downward shift of the Cd 4d suborbital energy levels. The differences in the Cd 4d orbital electronic states between CdSe and CdSe\/ZnS cause distinct orbital interaction mode with LiO\n                    <jats:sub>2<\/jats:sub>\n                    intermediate, ultimately leading to variations in OER activity. Specifically, compared to the strong Cd 4d\n                    <jats:sub>xy<\/jats:sub>\n                    \u2013O 2P\n                    <jats:sub>x\/y<\/jats:sub>\n                    orbital interaction mode between CdSe and LiO\n                    <jats:sub>2<\/jats:sub>\n                    , the weaker Cd 4d\n                    <jats:sub>z<\/jats:sub>\n                    <jats:sup>2<\/jats:sup>\n                    \u2013O 2P\n                    <jats:sub>y<\/jats:sub>\n                    orbital interaction mode between CdSe\/ZnS and LiO\n                    <jats:sub>2<\/jats:sub>\n                    significantly reduces the activation energy of the rate\u2010determining step, thereby enhancing OER activity. This finding provides theoretical guidance for the design of OER electrocatalysts in Li\u2013O\n                    <jats:sub>2<\/jats:sub>\n                    batteries.\n                  <\/jats:p>","DOI":"10.1002\/anie.202520062","type":"journal-article","created":{"date-parts":[[2025,11,13]],"date-time":"2025-11-13T13:41:37Z","timestamp":1763041297000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Unlocking the Orbital Interaction Mode in Li\u2013O\n                    <sub>2<\/sub>\n                    Batteries"],"prefix":"10.1002","volume":"65","author":[{"given":"Yicheng","family":"Zeng","sequence":"first","affiliation":[{"name":"Experimental Center of Advanced Materials School of Materials Science and Engineering Beijing Institute of Technology  Beijing 100081 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yin","family":"Zhou","sequence":"additional","affiliation":[{"name":"Department of Materials Science and Engineering &amp; Center of Super\u2010Diamond and Advanced Films City University of Hong Kong  83 Tat Chee Avenue, Kowloon Hong Kong SAR 999077 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3114-5280","authenticated-orcid":false,"given":"Fangze","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Interdisciplinary Sciences Beijing Institute of Technology  Beijing 100081 China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3378-0870","authenticated-orcid":false,"given":"Hongbo","family":"Li","sequence":"additional","affiliation":[{"name":"Experimental Center of Advanced Materials School of Materials Science and Engineering Beijing Institute of Technology  Beijing 100081 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