{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"submitter":["Kim SS"],"funding":["Energy Frontier Research Centers","Resnick Sustainability Institute for Science, Energy and Sustainability, California Institute of Technology","National Science Foundation Graduate Research Fellowship Program","Basic Energy Sciences","David and Lucile Packard Foundation"],"pubmed_abstract":["Conventional Li-ion battery intercalation cathodes leverage charge compensation that is formally associated with redox on the transition metal. Employing the anions in the charge compensation mechanism, so-called anion redox, can yield higher capacities beyond the traditional limitations of intercalation chemistry. Here, we aim to understand the structural considerations that enable anion oxidation and focus on processes that result in structural changes, such as the formation of persulfide bonds. Using a Li-rich metal sulfide as a model system, we present both first-principles simulations and experimental data that show that cation vacancies are required for anion oxidation. First-principles simulations show that the oxidation of sulfide to persulfide only occurs when a neighboring vacanc"],"journal":["Journal of the American Chemical Society"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11295190"],"repository":["biostudies-literature"],"pubmed_title":["Cation Vacancies Enable Anion Redox in Li Cathodes."],"pmcid":["PMC11295190"],"funding_grant_id":["DEAC02- 06CH11357","DGE1745301","DE-SC0012704","DESC0019381","DGE-1842487","DE-AC02-76SF00515"],"pubmed_authors":["Van der Ven A","Morrell CT","Kim SS","Yan Q","Melot BC","Luo J","Andrews JL","See KA","Qian MD","Patheria ES","Ko ST","Kitchaev DA"],"additional_accession":[]},"is_claimable":false,"name":"Cation Vacancies Enable Anion Redox in Li Cathodes.","description":"Conventional Li-ion battery intercalation cathodes leverage charge compensation that is formally associated with redox on the transition metal. Employing the anions in the charge compensation mechanism, so-called anion redox, can yield higher capacities beyond the traditional limitations of intercalation chemistry. Here, we aim to understand the structural considerations that enable anion oxidation and focus on processes that result in structural changes, such as the formation of persulfide bonds. Using a Li-rich metal sulfide as a model system, we present both first-principles simulations and experimental data that show that cation vacancies are required for anion oxidation. First-principles simulations show that the oxidation of sulfide to persulfide only occurs when a neighboring vacanc","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jul","modification":"2025-04-19T20:44:50.194Z","creation":"2025-02-19T02:27:19.67Z"},"accession":"S-EPMC11295190","cross_references":{"pubmed":["39038275"],"doi":["10.1021/jacs.4c05769"]}}