Delocalized electron holes on oxygen in a battery cathode

Article Chemistry, Multidisciplinary

Detection of trapped molecular O2 in a charged Li-rich cathode by Neutron PDF

Robert A. House et al.

Summary: By presenting neutron PDF data, it was demonstrated that the charged O-redox cathode material contains molecular O-2, which could potentially increase the energy density of Li-ion batteries.

ENERGY & ENVIRONMENTAL SCIENCE (2022)

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Article Chemistry, Physical

Importance of Superstructure in Stabilizing Oxygen Redox in P3-Na0.67Li0.2Mn0.8O2

Eun Jeong Kim et al.

Summary: Activation of oxygen redox is a promising strategy to enhance energy density of positive electrode materials in lithium and sodium-ion batteries. A ribbon superlattice is identified for the first time in P3-type Na0.67Li0.2Mn0.8O2, maintaining structural stability during cycling. Varying cation ordering between Li and Mn layers can enhance anionic redox and improve energy density in rechargeable batteries.

ADVANCED ENERGY MATERIALS (2022)

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Article Instruments & Instrumentation

121: an advanced high-resolution resonant inelastic X-ray scattering beamline at Diamond Light Source

Ke-Jin Zhou et al.

Summary: The 121 beamline at Diamond Light Source is a highly sought-after RIXS beamline due to its broad energy range, high energy resolution, and high photon throughput, allowing for advanced RIXS applications.

JOURNAL OF SYNCHROTRON RADIATION (2022)

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Review Nanoscience & Nanotechnology

Pushing the limit of 3d transition metal-based layered oxides that use both cation and anion redox for energy storage

Minghao Zhang et al.

Summary: This Review discusses the potential of layered oxide compounds with anion redox as positive electrode materials for next-generation Li-ion batteries. It outlines the mechanisms of anion redox and emphasizes the impact of structural changes on electrochemical performance. The importance of an integrated approach combining characterization and computation for studying the evolution of bulk structure and electrode-electrolyte interphase is highlighted.

NATURE REVIEWS MATERIALS (2022)

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Article Green & Sustainable Science & Technology

Topologically protected oxygen redox in a layered manganese oxide cathode for sustainable batteries

Ang Gao et al.

Summary: The authors report a Na0.6Li0.2Mn0.8O2 cathode design with a unique layer stacking sequence that provides topological protection for oxygen redox to overcome performance fading.

NATURE SUSTAINABILITY (2022)

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Article Chemistry, Physical

Coupling structural evolution and oxygen-redox electrochemistry in layered transition metal oxides

Donggun Eum et al.

Summary: This study explores the close interplay between the local structural change and oxygen electrochemistry during short- and long-term battery operation for layered transition metal oxides (TMOs). The evolution of oxygen-redox activity and reversibility is found to be closely related to cation-migration mechanisms.

NATURE MATERIALS (2022)

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Article Chemistry, Physical

Stable electronic structure related with Mn4+-O-? coupling determines the anomalous nonhysteretic behavior in Na2Mn3O7

Chong Zhao et al.

Summary: Oxygen redox has both benefits and drawbacks for battery cathodes. This study focuses on Na2Mn3O7, which exhibits an abnormal small voltage hysteresis during oxygen redox. The stable electronic structure and dispersive oxygen redox in Na2Mn3O7 are proposed as the reasons for this abnormal behavior.

ENERGY STORAGE MATERIALS (2022)

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Article Chemistry, Multidisciplinary

Delocalized Metal-Oxygen π-Redox Is the Origin of Anomalous Nonhysteretic Capacity in Li-Ion and Na-Ion Cathode Materials

Daniil A. Kitchaev et al.

Summary: The study presents the first consistent mechanism of nonhysteretic oxidation beyond the transition metal limit, explaining the electrochemical and structural evolution of Na2Mn3O7 and Li2IrO3 model materials. The source of anomalous nonhysteretic capacity is identified as a pi-bonded metal-d and O-p orbital network, enabled by a unique resistance to transition metal migration. Voltage, accessible capacity, and structural evolution upon oxidation are shown to be collective properties of the pi-network rather than local bonding environments.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Article Multidisciplinary Sciences

Nonpolarizing oxygen-redox capacity without O-O dimerization in Na2Mn3O7

Akihisa Tsuchimoto et al.

Summary: This study focuses on the origin of voltage hysteresis in oxygen-redox reactions, particularly exploring the stable O· oxygen atoms identified in the Na2-xMn3O7 material. The results indicate that the presence of O· oxygen atoms and the hole stabilization through a (sigma+) multiorbital Mn-O bond are key factors for its small polarization and large capacity.

NATURE COMMUNICATIONS (2021)

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Article Energy & Fuels

The role of O2 in O-redox cathodes for Li-ion batteries

Robert A. House et al.

Summary: This study explores the mechanisms and impacts of oxygen redox in lithium-ion batteries, proposing a unified model to reduce instability caused by oxygen redox and provide strategies for achieving more reversible, high energy density cathodes.

NATURE ENERGY (2021)

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Article Chemistry, Physical

Bulk O2 formation and Mg displacement explain O-redox in Na0.67Mn0.72Mg0.28O2

Edouard Boivin et al.

Summary: Redox processes involving O-2 formation and reduction were observed in compounds containing Mg2+ on the transition-metal layers (TML), similar to what occurs in compounds with Li+. However, there are differences in the behavior of the compounds during cycling. The re-appearance of the high-voltage plateau in P2-Na-0.(67)[Mn0.72Mg0.28]O-2 during the second charge is attributed to the partial reversibility of Mn and Mg migration and the local reformation of the honeycomb ordering.

JOULE (2021)

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Article Multidisciplinary Sciences

Covalency does not suppress O2 formation in 4d and 5d Li-rich O-redox cathodes

Robert A. House et al.

Summary: Recent findings suggest that Li-rich transition metal oxides undergo O-redox, forming molecular oxygen trapped in the particles during oxidation. This phenomenon occurs across 3d, 4d, and 5d transition metal oxides, indicating a greater covalency in the 4d and 5d compounds does not stabilize peroxo-like species. High resolution RIXS and XAS data for Li2IrO3 support a charge compensation mechanism associated primarily with Ir redox without evidence of O-O dimerization.

NATURE COMMUNICATIONS (2021)

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Article Chemistry, Multidisciplinary

Coulombically-stabilized oxygen hole polarons enable fully reversible oxygen redox

Iwnetim I. Abate et al.

Summary: This study investigates the stabilization mechanism of oxygen redox in layered Na2-xMn3O7, revealing that coulombic interactions between oxidized oxide-anions and interlayer Na vacancies can stabilize hole polarons on oxygen. These interactions provide significant thermodynamic energy savings and enable voltage hysteresis over multiple electrochemical cycles without voltage fade. The results highlight the role of coulombic interactions in stabilizing highly oxidized oxygen for applications in energy storage and beyond.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Chemistry, Multidisciplinary

Towards controlling the reversibility of anionic redox in transition metal oxides for high-energy Li-ion positive electrodes†

Yang Yu et al.

Summary: Anionic redox in positive electrode materials of Li-ion batteries provides additional redox couple, but the reversible activity remains under debate. Different substituents have minimal effect on metal redox but introduce irreversible oxygen redox. Strong metal-oxygen covalency is crucial for enhancing reversible oxygen redox.

ENERGY & ENVIRONMENTAL SCIENCE (2021)

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Article Multidisciplinary Sciences

Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes

Robert A. House et al.

NATURE (2020)

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Review Chemistry, Physical

Design Rules for High-Valent Redox in Intercalation Electrodes

William E. Gent et al.

JOULE (2020)

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Article Energy & Fuels

First-cycle voltage hysteresis in Li-rich 3dcathodes associated with molecular O2trapped in the bulk

Robert A. House et al.

NATURE ENERGY (2020)

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Review Chemistry, Multidisciplinary

Cationic and anionic redox in lithium-ion based batteries

Matthew Li et al.

CHEMICAL SOCIETY REVIEWS (2020)

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Article Chemistry, Physical

Local structure adaptability through multi cations for oxygen redox accommodation in Li-Rich layered oxides

Enyue Zhao et al.

ENERGY STORAGE MATERIALS (2020)

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Article Chemistry, Physical

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

Jihyun Hong et al.

NATURE MATERIALS (2019)

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Article Chemistry, Physical

Unified picture of anionic redox in Li/Na-ion batteries

Mouna Ben Yahia et al.

NATURE MATERIALS (2019)

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Article Chemistry, Multidisciplinary

Quantum-mechanical condensed matter simulations with CRYSTAL

Roberto Dovesi et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)

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Review Energy & Fuels

Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries

Gaurav Assat et al.

NATURE ENERGY (2018)

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Article Chemistry, Physical

Structure-Induced Reversible Anionic Redox Activity in Na Layered Oxide Cathode

Xiaohui Rong et al.

JOULE (2018)

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Article Multidisciplinary Sciences

Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides

William E. Gent et al.

NATURE COMMUNICATIONS (2017)

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Article Multidisciplinary Sciences

Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes

Gaurav Assat et al.

NATURE COMMUNICATIONS (2017)

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Article Chemistry, Multidisciplinary

Exploring reversible oxidation of oxygen in a manganese oxide

Ke Du et al.

ENERGY & ENVIRONMENTAL SCIENCE (2016)

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Article Chemistry, Multidisciplinary

The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries

M. Saubanere et al.

ENERGY & ENVIRONMENTAL SCIENCE (2016)

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Article Chemistry, Multidisciplinary

Characterizing Oxygen Local Environments in Paramagnetic Battery Materials via 17O NMR and DFT Calculations

Ieuan D. Seymour et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Article Chemistry, Multidisciplinary

The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials

Dong-Hwa Seo et al.

NATURE CHEMISTRY (2016)

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Article Chemistry, Multidisciplinary

Charge-compensation in 3d-transition-metal-oxide intercalation cathodes through the generation of localized electron holes on oxygen

Kun Luo et al.

NATURE CHEMISTRY (2016)

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Article Multidisciplinary Sciences

Origin of stabilization and destabilization in solid-state redox reaction of oxide ions for lithium-ion batteries

Naoaki Yabuuchi et al.

NATURE COMMUNICATIONS (2016)

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Article Multidisciplinary Sciences

Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries

Eric McCalla et al.

SCIENCE (2015)

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Article Chemistry, Physical

A new electrode material for rechargeable sodium batteries: P2-type Na2/3[Mg0.28Mn0.72]O2 with anomalously high reversible capacity

Naoaki Yabuuchi et al.

JOURNAL OF MATERIALS CHEMISTRY A (2014)

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Article Chemistry, Physical

Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials

Derek S. Middlemiss et al.

CHEMISTRY OF MATERIALS (2013)

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Article Electrochemistry

Reversible Oxygen Participation to the Redox Processes Revealed for Li1.20Mn0.54Co0.13Ni0.13O2

Hideyuki Koga et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2013)

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Article Chemistry, Physical

Reversible anionic redox chemistry in high-capacity layered-oxide electrodes

M. Sathiya et al.

NATURE MATERIALS (2013)

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Article Chemistry, Multidisciplinary

Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations

Raphaele J. Clement et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

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Article Multidisciplinary Sciences

Unveiling the complex electronic structure of amorphous metal oxides

C. Arhammar et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)

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Article Chemistry, Multidisciplinary

Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical 31P and 7Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates

Jongsik Kim et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

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Article Chemistry, Physical

Mechanisms associated with the Plateau observed at high voltage for the overlithiated Li1.12(Ni0.425Mn0.425Co0.15)0.88O2 system

N. Tran et al.

CHEMISTRY OF MATERIALS (2008)

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Article Electrochemistry

The significance of the Li2MnO3 component in 'composite' xLi2MnO3 • (1-x)LiMn0.5Ni0.5O2 electrodes

CS Johnson et al.

ELECTROCHEMISTRY COMMUNICATIONS (2004)

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Article Electrochemistry

Understanding the anomalous capacity of Li/Li[NixLi(1/3-2x/3)Mn(2/3-x/3]O2 cells using in situ X-ray diffraction and electrochemical studies

ZH Lu et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2002)

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Article Electrochemistry

Synthesis, structure, and electrochemical behavior of Li[NixLi1/3-2x/3Mn2/3-x/3]O2

ZH Lu et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2002)

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Delocalized electron holes on oxygen in a battery cathode

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