Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides

Hong, Jihyun; Gent, William E.; Xiao, Penghao; Lim, Kipil; Seo, Dong-Hwa; Wu, Jinpeng; Csernica, Peter M.; Takacs, Christopher J.; Nordlund, Dennis; Sun, Cheng-Jun; Stone, Kevin H.; Passarello, Donata; Yang, Wanli; Prendergast, David; Ceder, Gerbrand; Toney, Michael F.; Chueh, William C.

doi:10.1038/s41563-018-0276-1

Title: Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides

Journal Article · Mon Feb 04 00:00:00 EST 2019 · Nature Materials

DOI:https://doi.org/10.1038/s41563-018-0276-1· OSTI ID:1494840

^[1];

^[2]; Xiao, Penghao ^[3]; Lim, Kipil ^[1];

^[4]; Wu, Jinpeng ^[5]; Csernica, Peter M. ^[6]; Takacs, Christopher J. ^[7]; Nordlund, Dennis ^[7]; Sun, Cheng-Jun ^[8];

^[7]; Passarello, Donata ^[7];

^[9];

^[10]; Ceder, Gerbrand ^[11];

^[12];

^[13]

Stanford Univ., CA (United States). Dept. of Materials Science and Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource. Stanford Inst. for Materials & Energy Sciences. Applied Energy Division
Stanford Univ., CA (United States). Dept. of Chemistry; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). The Advanced Light Source
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials & Energy Sciences; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). The Advanced Light Source
Stanford Univ., CA (United States). Dept. of Materials Science and Engineering
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource
Argonne National Lab. (ANL), Argonne, IL (United States). The Advanced Photon Source
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). The Advanced Light Source
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). The Molecular Foundry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Synchrotron Radiation Lightsource. Applied Energy Division
Stanford Univ., CA (United States). Dept. of Materials Science and Engineering; SLAC National Accelerator Lab., Menlo Park, CA (United States). Stanford Inst. for Materials & Energy Sciences. Applied Energy Division

Reversible high-voltage redox chemistry is an essential component of many electrochemical technologies, from (electro)catalysts to lithium-ion batteries. Oxygen-anion redox has garnered intense interest for such applications, particularly lithium-ion batteries, as it offers substantial redox capacity at more than 4 V versus Li/Li⁺ in a variety of oxide materials. However, oxidation of oxygen is almost universally correlated with irreversible local structural transformations, voltage hysteresis and voltage fade, which currently preclude its widespread use. By comprehensively studying the Li_2-xIr_1-ySn_yO₃ model system, which exhibits tunable oxidation state and structural evolution with y upon cycling, we reveal that this structure-redox coupling arises from the local stabilization of short approximately 1.8 Å metal-oxygen π bonds and approximately 1.4 Å O-O dimers during oxygen redox, which occurs in Li_2-xIr_1-ySn_yO₃ through ligand-to-metal charge transfer. Crucially, formation of these oxidized oxygen species necessitates the decoordination of oxygen to a single covalent bonding partner through formation of vacancies at neighbouring cation sites, driving cation disorder. These insights establish a point-defect explanation for why anion redox often occurs alongside local structural disordering and voltage hysteresis during cycling. Our findings offer an explanation for the unique electrochemical properties of lithium-rich layered oxides, with implications generally for the design of materials employing oxygen redox chemistry.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES); SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Stanford Univ., CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231; AC02-06CH11357; SC0012583; ECCS-1542152

OSTI ID:: 1494840

Alternate ID(s):: OSTI ID: 1503542; OSTI ID: 1594911

Journal Information:: Nature Materials, Vol. 18; ISSN 1476-1122

Publisher:: Springer Nature - Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 211 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
batteries
materials chemistry
solid-state chemistry

Title: Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides

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