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Density Functional Investigation on Li2MnO3
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Ambivalent Effect of Oxygen Vacancies on Li2MnO3: A First-Principles Study
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The charge compensation mechanism and structure stability study of Li2Mn15/16TM1/16O3 (TM=Cr, Mo, W)
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2022.126228openalex-snapshot
In2O3 surface modification of a Li-rich layered cathode material for boosting electrochemical performance
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2020.101673openalex-snapshot
Evaluation of oxygen contribution on delithiation process of Li-rich layered 3d transition metal oxides
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2025.113929openalex-snapshot
Uncovering the effect of co-doping of fluorine and transition metals on the performance of Li-rich cathode by first-principles calculations
inferred← citeshttps://doi.org/10.1016/j.mtener.2022.101039openalex-snapshot
Eliminating Oxygen Releasing of Li-Rich Layered Cathodes by Tuning the Distribution of Superlattice Domain
inferred← citeshttps://doi.org/10.1016/j.nanoen.2014.03.013openalex-snapshot
Capacity-controllable Li-rich cathode materials for lithium-ion batteries
inferred← citeshttps://doi.org/10.1016/j.nanoen.2017.10.046openalex-snapshot
Approaching the lithium-manganese oxides' energy storage limit with Li2MnO3 nanorods for high-performance supercapacitor
inferred← citeshttps://doi.org/10.1016/j.nanoen.2021.105812openalex-snapshot
Insight of reaction mechanism and anionic redox behavior for Li-rich and Mn-based oxide materials from local structure
inferred← citeshttps://doi.org/10.1016/j.physleta.2014.06.025openalex-snapshot
Polaron states and migration in F-doped Li2MnO3
inferred← citeshttps://doi.org/10.1016/j.ssi.2016.02.019openalex-snapshot
The impact of oxygen vacancies on lithium vacancy formation and diffusion in Li2-MnO3-
inferred← citeshttps://doi.org/10.1016/j.ssi.2018.02.039openalex-snapshot
Na2MnO3 as cathode materials for Na ion batteries: From first-principles investigations
inferred← citeshttps://doi.org/10.1016/j.ssi.2019.115062openalex-snapshot
First principles study of alkali and alkaline earth metal ions adsorption and diffusion on penta-graphene
inferred← citeshttps://doi.org/10.1016/j.ssi.2019.115195openalex-snapshot
Molecular dynamics study on the Li diffusion mechanism and delithiation process of Li2MnO3
inferred← citeshttps://doi.org/10.1016/j.ssi.2020.115257openalex-snapshot
Formation and thermodynamic stability of oxygen vacancies in typical cathode materials for Li-ion batteries: Density functional theory study
inferred← citeshttps://doi.org/10.1016/j.ssi.2023.116170openalex-snapshot
Computational insights into ionic conductivity of transition metal electrode materials for metal-ion batteries - A review
inferred← citeshttps://doi.org/10.1016/j.xcrp.2021.100508openalex-snapshot
Origin of reversible oxygen redox reactions in high energy density layered oxides
inferred← citeshttps://doi.org/10.1021/acs.cgd.3c00956openalex-snapshot
Design, Synthesis, Crystal Structure, and Thermal Studies of Ni0.779SbF3(SO4): A New Electrode Material for Electrochemical Supercapacitors
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c00415openalex-snapshot
Anionic Redox Reactions in Manganese-Based Binary Layered Oxides for Advanced Sodium-Ion Batteries
inferred← citeshttps://doi.org/10.1021/acs.chemmater.0c03734openalex-snapshot
A Two-Step Oxidation Mechanism Controlled by Mn Migration Explains the First-Cycle Activation Behavior of Li2MnO3-Based Li-Excess Materials
inferred← citeshttps://doi.org/10.1021/acs.chemmater.2c00927openalex-snapshot
Phase Stability of Li-rich Layered Cathodes: Insight into the Debate over Solid Solutions vs Phase Separation
inferred← citeshttps://doi.org/10.1021/acs.chemmater.4c01879openalex-snapshot
Unveiling the Local Strain-Induced Structural Degradation Mechanisms in Li Excess Manganese Cathodes
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b00875openalex-snapshot
Selecting Substituent Elements for Li-Rich Mn-Based Cathode Materials by Density Functional Theory (DFT) Calculations
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b01362openalex-snapshot
Probing Reversible Multielectron Transfer and Structure Evolution of Li1.2Cr0.4Mn0.4O2 Cathode Material for Li-Ion Batteries in a Voltage Range of 1.0–4.8 V
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b04862openalex-snapshot
Revealing the Intrinsic Li Mobility in the Li2MnO3 Lithium-Excess Material
inferred← citeshttps://doi.org/10.1021/acs.chemmater.5b05041openalex-snapshot
Dependence of Structural Defects in Li2MnO3 on Synthesis Temperature
inferred← citeshttps://doi.org/10.1021/acs.chemmater.6b02870openalex-snapshot
Lithium Extraction Mechanism in Li-Rich Li2MnO3 Involving Oxygen Hole Formation and Dimerization
inferred← citeshttps://doi.org/10.1021/acs.chemmater.7b02299openalex-snapshot
Correlations between Transition-Metal Chemistry, Local Structure, and Global Structure in Li 2 Ru 0.5 Mn 0.5 O 3 Investigated in a Wide Voltage Window
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b02838openalex-snapshot
Charge Compensation Mechanism of Lithium-Excess Metal Oxides with Different Covalent and Ionic Characters Revealed by Operando Soft and Hard X-ray Absorption Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.chemmater.9b04459openalex-snapshot
Charging Mechanism of Li2MnO3
inferred← citeshttps://doi.org/10.1021/acs.energyfuels.2c01601openalex-snapshot
Anionic Redox Chemistry for Sodium-Ion Batteries: Mechanisms, Advances, and Challenges
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c01331openalex-snapshot
First-Principles Investigation on Delithiation Mechanisms in a Li-Rich Monoclinic Li2MoO3 Cathode Material for Li-Ion Batteries
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.9b00394openalex-snapshot
DFT-Assisted Solid-State NMR Characterization of Defects in Li 2 MnO 3
inferred← citeshttps://doi.org/10.1021/acs.jpcc.1c07386openalex-snapshot
Investigation of Electronic Structure and Electrochemical Properties of Na2MnSiO4 as a Cathode Material for Na Ion Batteries
inferred← citeshttps://doi.org/10.1021/acs.jpcc.4c01534openalex-snapshot
Elucidating the Electrochemical Properties of LiFe0.5Mn1.5O4 as a High-Voltage, Low-Cost Material
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b06844openalex-snapshot
Multivalent Li-Site Doping of Mn Oxides for Li-Ion Batteries
inferred← citeshttps://doi.org/10.1021/acs.jpcc.5b07978openalex-snapshot
Study of Lithium Migration Pathways in the Organic Electrode Materials of Li-Battery by Dispersion-Corrected Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jpcc.6b07532openalex-snapshot
Li-Rich Mn/Ni Layered Oxide as Electrode Material for Lithium Batteries: A 7Li MAS NMR Study Revealing Segregation into (Nanoscale) Domains with Highly Different Electrochemical Behaviors
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b04937openalex-snapshot
Overview of the Oxygen Behavior in the Degradation of Li2MnO3 Cathode Material
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b05662openalex-snapshot
Li-Removal Mechanism and Its Effect on Oxygen Stability Influencing the Electrochemical Performance of Li1.17Ni0.17Mn0.67O2: Experimental and First-Principles Analysis
inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b12275openalex-snapshot
High-Throughput Computational Approach to Li/Vacancy Configurations and Structural Evolution during Delithiation: The Case of Li2MnO3 Surface
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b02887openalex-snapshot
Impact of Structural Transformation on Electrochemical Performances of Li-Rich Cathode Materials: The Case of Li2RuO3
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b07070openalex-snapshot
Unveiling the Role of Oxygen Vacancy in Li2MnO3 upon Delithiation
inferred← citeshttps://doi.org/10.1021/acs.jpcc.9b10372openalex-snapshot
Charge Density and Redox Potential of LiNiO2 Using Ab Initio Diffusion Quantum Monte Carlo
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c02083openalex-snapshot
Impact of Stacking Faults and Li Substitution in LixMnO3 (0 ≤ x ≤ 2) Structural Transformations upon Delithiation
inferred← citeshttps://doi.org/10.1021/acs.jpclett.8b02725openalex-snapshot
Mechanism of Exact Transition between Cationic and Anionic Redox Activities in Cathode Material Li2FeSiO4
inferred← citeshttps://doi.org/10.1021/acsami.0c04212openalex-snapshot
Uncovering the Structural Evolution in Na-Excess Layered Cathodes for Rational Use of an Anionic Redox Reaction
inferred← citeshttps://doi.org/10.1021/acsami.1c12590openalex-snapshot
Intrinsic Origin of Nonhysteretic Oxygen Capacity in Conventional Na-Excess Layered Oxides
inferred← citeshttps://doi.org/10.1021/acsami.1c22521openalex-snapshot
Importance of Chemical Distortion on the Hysteretic Oxygen Capacity in Li-Excess Layered Oxides
inferred← citeshttps://doi.org/10.1021/acsami.2c00155openalex-snapshot
Feasibility to Improve the Stability of Lithium-Rich Layered Oxides by Surface Doping
inferred← citeshttps://doi.org/10.1021/acsami.7b03304openalex-snapshot
Design and Properties Prediction of AMCO3F by First-Principles Calculations
inferred← citeshttps://doi.org/10.1021/acsami.8b00919openalex-snapshot
Tuning Electrochemical Properties of Li-Rich Layered Oxide Cathodes by Adjusting Co/Ni Ratios and Mechanism Investigation Using in situ X-ray Diffraction and Online Continuous Flow Differential Electrochemical Mass Spectrometry
inferred← citeshttps://doi.org/10.1021/acsami.8b03898openalex-snapshot
Core–Shell Nanocomposites for Improving the Structural Stability of Li-Rich Layered Oxide Cathode Materials for Li-Ion Batteries
inferred← citeshttps://doi.org/10.1021/acsami.9b13463openalex-snapshot
Stabilizing Low-Coordinated O Ions To Operate Cationic and Anionic Redox Chemistry of Li-Ion Battery Materials
inferred← citeshttps://doi.org/10.1021/acsami.9b13906openalex-snapshot
Tellurium Surface Doping to Enhance the Structural Stability and Electrochemical Performance of Layered Ni-Rich Cathodes
inferred← citeshttps://doi.org/10.1021/acscentsci.9b01166openalex-snapshot
Revisiting the Na2/3Ni1/3Mn2/3O2 Cathode: Oxygen Redox Chemistry and Oxygen Release Suppression
inferred← citeshttps://doi.org/10.1021/acsenergylett.0c00468openalex-snapshot
Electrolyte-Additive-Driven Interfacial Engineering for High-Capacity Electrodes in Lithium-Ion Batteries: Promise and Challenges
inferred← citeshttps://doi.org/10.1021/acsenergylett.1c01904openalex-snapshot
Revealing the Thermodynamics and Kinetics of In-Plane Disordered Li2MnO3 Structure in Li-Rich Cathodes
inferred← citeshttps://doi.org/10.1021/acsenergylett.1c02028openalex-snapshot
From Atoms to Cells: Multiscale Modeling of LiNixMnyCozO2 Cathodes for Li-Ion Batteries
inferred← citeshttps://doi.org/10.1021/acsenergylett.2c00353openalex-snapshot
Thermodynamic Analysis Enables Quantitative Evaluation of Lattice Oxygen Stability in Li-Ion Battery Cathodes
inferred← citeshttps://doi.org/10.1021/acsenergylett.4c02048openalex-snapshot
Single O Hole Enables High Cycling Performance by Removing Thermodynamic and Kinetic Limitations
inferred← citeshttps://doi.org/10.1021/acsnano.3c11146openalex-snapshot
Sustainable Anionic Redox by Inhibiting Li Cross-Layer Migration in Na-Based Layered Oxide Cathodes
inferred← citeshttps://doi.org/10.1021/acsnano.4c14424openalex-snapshot
Zeeman Effect-Boosted Spin-Polarized Band Splitting in Diluted Magnetic Photocatalysis Semiconductors for Efficient CO 2 Photoreduction
inferred← citeshttps://doi.org/10.1021/acssuschemeng.3c07220openalex-snapshot
Ceria Heterostructure Suppresses Oxygen Release of Na-Ion Battery Cathode Materials
inferred← citeshttps://doi.org/10.1021/cm400193mopenalex-snapshot
High Performance Li2Ru1–yMnyO3 (0.2 ≤ y ≤ 0.8) Cathode Materials for Rechargeable Lithium-Ion Batteries: Their Understanding
inferred← citeshttps://doi.org/10.1021/cm401720nopenalex-snapshot
A Facile Mechanism for Recharging Li2O2 in Li–O2 Batteries
inferred← citeshttps://doi.org/10.1021/cm403256aopenalex-snapshot
First-Principles Analysis of Phase Stability in Layered–Layered Composite Cathodes for Lithium-Ion Batteries
inferred← citeshttps://doi.org/10.1021/cm4038473openalex-snapshot
Point Defects and Non-stoichiometry in Li2TiO3
inferred← citeshttps://doi.org/10.1021/cm501025ropenalex-snapshot
Feasibility of Using Li2MoO3 in Constructing Li-Rich High Energy Density Cathode Materials
inferred← citeshttps://doi.org/10.1021/cm501664yopenalex-snapshot
Understanding the Role of Ni in Stabilizing the Lithium-Rich High-Capacity Cathode Material Li[NixLi(1–2x)/3Mn(2–x)/3]O2 (0 ≤ x ≤ 0.5)
inferred← citeshttps://doi.org/10.1021/cm502201zopenalex-snapshot
Differential Electrochemical Mass Spectrometry Study of the Interface of x Li 2 MnO 3 ·(1– x )LiMO 2 (M = Ni, Co, and Mn) Material as a Positive Electrode in Li-Ion Batteries
inferred← citeshttps://doi.org/10.1021/cm504257mopenalex-snapshot
Probing the Degradation Mechanism of Li2MnO3 Cathode for Li-Ion Batteries
inferred← citeshttps://doi.org/10.1021/jacs.3c10871openalex-snapshot
Double-Layered Perovskite Oxyfluoride Cathodes with High Capacity Involving O–O Bond Formation for Fluoride-Ion Batteries
inferred← citeshttps://doi.org/10.1021/jp5056792openalex-snapshot
First-Principles Study of an Ethoxycarbonyl-Based Organic Electrode Material of Lithium Battery
inferred← citeshttps://doi.org/10.1038/nchem.2524openalex-snapshot
The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials
inferred← citeshttps://doi.org/10.1038/ncomms6381openalex-snapshot
Tuning charge–discharge induced unit cell breathing in layer-structured cathode materials for lithium-ion batteries
inferred← citeshttps://doi.org/10.1038/nmat3699openalex-snapshot
Reversible anionic redox chemistry in high-capacity layered-oxide electrodes
inferred← citeshttps://doi.org/10.1038/npjcompumats.2016.2openalex-snapshot
Computational understanding of Li-ion batteries
inferred← citeshttps://doi.org/10.1038/s41467-021-23430-3openalex-snapshot
Boosting oxygen reduction activity and enhancing stability through structural transformation of layered lithium manganese oxide
inferred← citeshttps://doi.org/10.1038/s41524-020-0335-4openalex-snapshot
Computational framework for a systematic investigation of anionic redox process in Li-rich compounds
inferred← citeshttps://doi.org/10.1038/s41565-019-0428-8openalex-snapshot
Injection of oxygen vacancies in the bulk lattice of layered cathodes
inferred← citeshttps://doi.org/10.1038/s41586-022-04689-yopenalex-snapshot
Origin of structural degradation in Li-rich layered oxide cathode
inferred← citeshttps://doi.org/10.1038/srep14227openalex-snapshot
High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory
inferred← citeshttps://doi.org/10.1039/c3cp50392eopenalex-snapshot
β-MnO2 as a cathode material for lithium ion batteries from first principles calculations
inferred← citeshttps://doi.org/10.1039/c3ta15236gopenalex-snapshot
Improved electron/Li-ion transport and oxygen stability of Mo-doped Li2MnO3
inferred← citeshttps://doi.org/10.1039/c4cp01627kopenalex-snapshot
First-principles investigations on delithiation of Li 4 NiTeO 6
inferred← citeshttps://doi.org/10.1039/c4cp02098gopenalex-snapshot
First-principles study of native point defects in LiNi 1/3 Co 1/3 Mn 1/3 O 2 and Li 2 MnO 3
inferred← citeshttps://doi.org/10.1039/c4cp03176hopenalex-snapshot
Tavorite-FeSO 4 F as a potential cathode material for Mg ion batteries: a first principles calculation
inferred← citeshttps://doi.org/10.1039/c4ra07793hopenalex-snapshot
Electrical and lithium ion dynamics in Li 2 IrO 3 from density functional theory study
inferred← citeshttps://doi.org/10.1039/c4ta02795gopenalex-snapshot
Mechanistic studies on lithium intercalation in a lithium-rich layered material using Li 2 RuO 3 epitaxial film electrodes and in situ surface X-ray analysis
inferred← citeshttps://doi.org/10.1039/c4ta02924kopenalex-snapshot
Towards low-cost, high energy density Li 2 MnO 3 cathode materials
inferred← citeshttps://doi.org/10.1039/c5cp02943kopenalex-snapshot
First-charge instabilities of layered-layered lithium-ion-battery materials
inferred← citeshttps://doi.org/10.1039/c5ee03048jopenalex-snapshot
The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries
inferred← citeshttps://doi.org/10.1039/c5ee03573bopenalex-snapshot
Performance and design considerations for lithium excess layered oxide positive electrode materials for lithium ion batteries
inferred← citeshttps://doi.org/10.1039/c5ta00929dopenalex-snapshot
Balancing stability and specific energy in Li-rich cathodes for lithium ion batteries: a case study of a novel Li–Mn–Ni–Co oxide
inferred← citeshttps://doi.org/10.1039/c5ta00944hopenalex-snapshot
The origins and mechanism of phase transformation in bulk Li 2 MnO 3 : first-principles calculations and experimental studies
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