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Adv."],"published-print":{"date-parts":[[2026,10,2]]},"abstract":"<jats:p>\n                    The advancement of ultrahigh-voltage lithium metal batteries (LMBs) is hindered by the lack of efficient guidelines for electrolyte material development, with current approaches still largely relying on inefficient trial-and-error methods. Herein, we report a high-performance additive design and screening strategy. A library of phosphorus-centered candidates (containing 15,200 molecules) is constructed by simultaneously introducing electron-withdrawing and electron-donating groups to induce intramolecular charge redistribution and tune the electrochemical properties of the molecules. Through unsupervised machine learning\u2013assisted screening, lithium diperfluoropinacolatophosphate (LiDPFP) is identified as the optimal candidate. LiDPFP features localized electron-deficient and electron-rich regions, which tune interfacial reactivity and enhance lithium ion (Li\n                    <jats:sup>+<\/jats:sup>\n                    ) coordination to promote contact ion pairs. This unique structure leads to the formation of a phosphorus-oxygen polymer-rich cathode electrolyte interphase and a Li\n                    <jats:sub>2<\/jats:sub>\n                    O (lithium oxide)\u2013rich solid electrolyte interphase, effectively suppressing cathode degradation and lithium dendrite growth. Consequently, the as-assembled NCM811||Li cells exhibit stable cycling at 4.8 volts over a wide temperature range from \u221240\u00b0 to 80\u00b0C. A practical 4.7-volt pouch cell with the energy density of 628 Wh kg\n                    <jats:sup>\u22121<\/jats:sup>\n                    (watt-hours per kilogram) exhibits an 80% capacity retention rate after 112 cycles. This work combines machine learning with molecular design, exhibiting a paradigm for practical ultrahigh-energy-density LMBs.\n                  <\/jats:p>","DOI":"10.1126\/sciadv.aei9659","type":"journal-article","created":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T17:59:16Z","timestamp":1790963956000},"update-policy":"https:\/\/doi.org\/10.34133\/aaas_crossmark","source":"Crossref","is-referenced-by-count":0,"title":["Intramolecular charge redistribution of phosphate anions enabling ultrahigh-voltage lithium metal battery of 600 Wh kg\n                    <sup>\u22121<\/sup>"],"prefix":"10.1126","volume":"12","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-8245-9092","authenticated-orcid":true,"given":"Shenghang","family":"Zhang","sequence":"first","affiliation":[{"name":"Qingdao Industrial Energy Storage Research Institute, Qingdao New Energy Shandong Laboratory, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, P. R. China."},{"name":"Shandong Energy Institute, Qingdao 266101, P. R. China."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-9389-0381","authenticated-orcid":true,"given":"Fanteng","family":"Meng","sequence":"additional","affiliation":[{"name":"Qingdao Industrial Energy Storage Research Institute, Qingdao New Energy Shandong Laboratory, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, P. R. China."},{"name":"Shandong Energy Institute, Qingdao 266101, P. R. China."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lixuan","family":"Yang","sequence":"additional","affiliation":[{"name":"Qingdao Industrial Energy Storage Research Institute, Qingdao New Energy Shandong Laboratory, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, P. R. China."},{"name":"Shandong Energy Institute, Qingdao 266101, P. R. China."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hongquan","family":"Liu","sequence":"additional","affiliation":[{"name":"Qingdao Industrial Energy Storage Research Institute, Qingdao New Energy Shandong Laboratory, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, P. R. China."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7415-6791","authenticated-orcid":true,"given":"Xiaofan","family":"Du","sequence":"additional","affiliation":[{"name":"Qingdao Industrial Energy Storage Research Institute, Qingdao New Energy Shandong Laboratory, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, Qingdao 266101, P. R. China."},{"name":"Shandong Energy Institute, Qingdao 266101, P. R. 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