Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties

Antiphase inversion domains in lithium cobaltite thin films deposited on single-crystal sapphire substrates

(2013) S.J. Zheng et al.   ACTA MATERIALIA

Progress and prospective of solid-state lithium batteries

(2013) Kazunori Takada   ACTA MATERIALIA

Oxygen Vacancies and Ordering of d-levels Control Voltage Suppression in Oxide Cathodes: the Case of Spinel LiNi0.5Mn1.5O4-δ

(2013) Peter V. Sushko et al.   ADVANCED FUNCTIONAL MATERIALS

Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries

(2013) Christian Masquelier et al.   CHEMICAL REVIEWS

Nanomaterials for energy conversion and storage

(2013) Qifeng Zhang et al.   CHEMICAL SOCIETY REVIEWS

Nanostructuring of β-MnO2: The Important Role of Surface to Bulk Ion Migration

(2013) David A. Tompsett et al.   CHEMISTRY OF MATERIALS

Electrochemistry of Hollandite α-MnO2: Li-Ion and Na-Ion Insertion and Li2O Incorporation

(2013) David A. Tompsett et al.   CHEMISTRY OF MATERIALS

Towards high energy density sodium ion batteries through electrolyte optimization

(2013) Alexandre Ponrouch et al.   Energy & Environmental Science

Na-ion mobility in layered Na2FePO4F and olivine Na[Fe,Mn]PO4

(2013) R. Tripathi et al.   Energy & Environmental Science

Room-temperature stationary sodium-ion batteries for large-scale electric energy storage

(2013) Huilin Pan et al.   Energy & Environmental Science

Review and analysis of nanostructured olivine-based lithium recheargeable batteries: Status and trends

(2013) K. Zaghib et al.   JOURNAL OF POWER SOURCES

Anomalous Manganese Activation of a Pyrophosphate Cathode in Sodium Ion Batteries: A Combined Experimental and Theoretical Study

(2013) Chan Sun Park et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First-Principles Investigations on the Na2MnPO4F as a Cathode Material for Na-Ion Batteries

(2013) Y. Zheng et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A Critical Review of the Li Insertion Mechanisms in LiFePO4Electrodes

(2013) Rahul Malik et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Climbing the ladder of density functional approximations

(2013) John P. Perdew   MRS BULLETIN

Surface structure and equilibrium particle shape of the LiMn2O4spinel from first-principles calculations

(2013) Altaf Karim et al.   PHYSICAL REVIEW B

A new crystalline LiPON electrolyte: Synthesis, properties, and electronic structure

(2013) Keerthi Senevirathne et al.   SOLID STATE IONICS

Accelerated Materials Design of Lithium Superionic Conductors Based on First-Principles Calculations and Machine Learning Algorithms

(2013) Koji Fujimura et al.   Advanced Energy Materials

Defect chemistry and lithium-ion migration in polymorphs of the cathode material Li2MnSiO4

(2013) Craig A. J. Fisher et al.   Journal of Materials Chemistry A

Recent Advances in First Principles Computational Research of Cathode Materials for Lithium-Ion Batteries

(2012) Ying Shirley Meng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Nanosize Storage Properties in Spinel Li4Ti5O12 Explained by Anisotropic Surface Lithium Insertion

(2012) Swapna Ganapathy et al.   ACS Nano

Na2FeP2O7as a Promising Iron-Based Pyrophosphate Cathode for Sodium Rechargeable Batteries: A Combined Experimental and Theoretical Study

(2012) Heejin Kim et al.   ADVANCED FUNCTIONAL MATERIALS

Materials Science and Materials Chemistry for Large Scale Electrochemical Energy Storage: From Transportation to Electrical Grid

(2012) Jun Liu et al.   ADVANCED FUNCTIONAL MATERIALS

Sodium-Ion Batteries

(2012) Michael D. Slater et al.   ADVANCED FUNCTIONAL MATERIALS

First-Principles Calculations of Lithium-Ion Migration at a Coherent Grain Boundary in a Cathode Material, LiCoO2

(2012) Hiroki Moriwake et al.   ADVANCED MATERIALS

High-Voltage Pyrophosphate Cathode: Insights into Local Structure and Lithium-Diffusion Pathways

(2012) John M. Clark et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

One-dimensional stringlike cooperative migration of lithium ions in an ultrafast ionic conductor

(2012) M. Xu et al.   APPLIED PHYSICS LETTERS

Simultaneous enhancement of electronic and Li+ ion conductivity in LiFePO4

(2012) Jaekwang Lee et al.   APPLIED PHYSICS LETTERS

Thermodynamics of Lithium in TiO2(B) from First Principles

(2012) Andrew S. Dalton et al.   CHEMISTRY OF MATERIALS

Insights into Changes in Voltage and Structure of Li2FeSiO4 Polymorphs for Lithium-Ion Batteries

(2012) C. Eames et al.   CHEMISTRY OF MATERIALS

Structure, Defect Chemistry, and Lithium Transport Pathway of Lithium Transition Metal Pyrophosphates (Li2MP2O7, M: Mn, Fe, and Co): Atomistic Simulation Study

(2012) Sanghun Lee et al.   CHEMISTRY OF MATERIALS

Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery

(2012) Heejin Kim et al.   CHEMISTRY OF MATERIALS

Crystal Structure, Energetics, And Electrochemistry of Li2FeSiO4 Polymorphs from First Principles Calculations

(2012) A. Saracibar et al.   CHEMISTRY OF MATERIALS

Sodium and sodium-ion energy storage batteries

(2012) Brian L. Ellis et al.   CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE

Origin of the 3.6 V to 3.9 V voltage increase in the LiFeSO4F cathodes for Li-ion batteries

(2012) Mouna Ben Yahia et al.   Energy & Environmental Science

Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries

(2012) Michael M. Thackeray et al.   Energy & Environmental Science

Na-ion batteries, recent advances and present challenges to become low cost energy storage systems

(2012) Verónica Palomares et al.   Energy & Environmental Science

A combined first principles and experimental study on Na3V2(PO4)2F3 for rechargeable Na batteries

(2012) R. A. Shakoor et al.   JOURNAL OF MATERIALS CHEMISTRY

First-principles and experimental investigation of the morphology of layer-structured LiNiO2 and LiCoO2

(2012) Yongseon Kim et al.   JOURNAL OF MATERIALS CHEMISTRY

Atomistic modeling of site exchange defects in lithium iron phosphate and iron phosphate

(2012) Christian Kuss et al.   JOURNAL OF MATERIALS CHEMISTRY

Layered lithium transition metal oxide cathodes towards high energy lithium-ion batteries

(2012) Ping He et al.   JOURNAL OF MATERIALS CHEMISTRY

Lithium diffusion in Li1−xFePO4: the effect of cationic disorder

(2012) Cristina Tealdi et al.   JOURNAL OF MATERIALS CHEMISTRY

Atomistic Simulation Study of Mixed-Metal Oxide (LiNi1/3Co1/3Mn1/3O2) Cathode Material for Lithium Ion Battery

(2012) Sanghun Lee et al.   Journal of Physical Chemistry C

Formation of Perpendicular Graphene Nanosheets on LiFePO4: A First-Principles Characterization

(2012) W. T. Geng et al.   Journal of Physical Chemistry C

Calculations of Oxygen Stability in Lithium-Rich Layered Cathodes

(2012) Penghao Xiao et al.   Journal of Physical Chemistry C

First-Principles Modeling of the Initial Stages of Organic Solvent Decomposition on LixMn2O4(100) Surfaces

(2012) Kevin Leung   Journal of Physical Chemistry C

First-principles studies of the effects of impurities on the ionic and electronic conduction in LiFePO4

(2012) Khang Hoang et al.   JOURNAL OF POWER SOURCES

Structural Modulation in the High Capacity Battery Cathode Material LiFeBO3

(2012) Yuri Janssen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

New Iron-Based Mixed-Polyanion Cathodes for Lithium and Sodium Rechargeable Batteries: Combined First Principles Calculations and Experimental Study

(2012) Hyungsub Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computer Modeling of Crystalline Electrolytes: Lithium Thiophosphates and Phosphates

(2012) N. D. Lepley et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Multicomponent Silicate Cathode Materials for Rechargeable Li-Ion Batteries: An Ab Initio Study

(2012) R. C. Longo et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Recent progress in cathode materials research for advanced lithium ion batteries

(2012) Bo Xu et al.   MATERIALS SCIENCE & ENGINEERING R-REPORTS

P2-type Na x [Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries

(2012) Naoaki Yabuuchi et al.   NATURE MATERIALS

First-principles study of lithium ion migration in lithium transition metal oxides with spinel structure

(2012) Masanobu Nakayama et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polymorphs of LiFeSO4F as cathode materials for lithium ion batteries – a first principle computational study

(2012) Sai Cheong Chung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Structural properties and energetics of Li2FeSiO4 polymorphs and their delithiated products from first-principles

(2012) P. Zhang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An advanced cathode for Na-ion batteries with high rate and excellent structural stability

(2012) Dae Hoe Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+Udensity functional calculations

(2012) Benjamin J. Morgan et al.   PHYSICAL REVIEW B

Structural changes on cycling Li2FeSiO4 polymorphs from DFT calculations

(2012) Anti Liivat   SOLID STATE IONICS

Ion transport in sodium ion conducting solid electrolytes

(2012) Jeffrey W. Fergus   SOLID STATE IONICS

A Novel Codoping Approach for Enhancing the Performance of LiFePO4 Cathodes

(2012) Chunmei Ban et al.   Advanced Energy Materials

Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries

(2012) Sung-Wook Kim et al.   Advanced Energy Materials

High-Voltage Pyrophosphate Cathodes

(2012) Prabeer Barpanda et al.   Advanced Energy Materials

A High-Coincidence Twin Boundary in Lithium Battery Material LiCoO2

(2012) Craig A. J. Fisher et al.   Nanoscience and Nanotechnology Letters

Theoretical investigation of Li2MnSiO4 as a cathode material for Li-ion batteries: a DFT study

(2012) Mohammad Mahdi Kalantarian et al.   Journal of Materials Chemistry A

Oxygen-Vacancy Ordering at Surfaces of Lithium Manganese(III,IV) Oxide Spinel Nanoparticles

(2011) Rong Huang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ab initio calculations on Li-ion migration in Li2FeSiO4 cathode material with a P21 symmetry structure

(2011) Dawei Su et al.   APPLIED PHYSICS LETTERS

Electronic, Structural, and Electrochemical Properties of LiNixCuyMn2–x–yO4(0

(2011) Ming-Che Yang et al.   CHEMISTRY OF MATERIALS

Calculations of Li-Ion Diffusion in Olivine Phosphates

(2011) Gopi Krishna Phani Dathar et al.   CHEMISTRY OF MATERIALS

Alkali-ion Conduction Paths in LiFeSO4F and NaFeSO4F Tavorite-Type Cathode Materials

(2011) Rajesh Tripathi et al.   CHEMISTRY OF MATERIALS

Neutron and X-ray Diffraction Study of Pyrophosphate-Based Li2–xMP2O7(M = Fe, Co) for Lithium Rechargeable Battery Electrodes

(2011) Hyungsub Kim et al.   CHEMISTRY OF MATERIALS

Evaluation of Tavorite-Structured Cathode Materials for Lithium-Ion Batteries Using High-Throughput Computing

(2011) Tim Mueller et al.   CHEMISTRY OF MATERIALS

Tailoring Native Defects in LiFePO4: Insights from First-Principles Calculations

(2011) Khang Hoang et al.   CHEMISTRY OF MATERIALS

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughputab InitioCalculations

(2011) Geoffroy Hautier et al.   CHEMISTRY OF MATERIALS

Comparative computational investigation of N and F substituted polyoxoanionic compounds

(2011) M. Armand et al.   ELECTROCHEMISTRY COMMUNICATIONS

NaxVO2 as possible electrode for Na-ion batteries

(2011) David Hamani et al.   ELECTROCHEMISTRY COMMUNICATIONS

Identifying surface structural changes in layered Li-excess nickel manganese oxides in high voltage lithium ion batteries: A joint experimental and theoretical study

(2011) Bo Xu et al.   Energy & Environmental Science

Recent advances in the research of polyanion-type cathode materials for Li-ion batteries

(2011) Zhengliang Gong et al.   Energy & Environmental Science

Lithium-ion batteries. A look into the future

(2011) Bruno Scrosati et al.   Energy & Environmental Science

Voltage, stability and diffusion barrier differences between sodium-ion and lithium-ion intercalation materials

(2011) Shyue Ping Ong et al.   Energy & Environmental Science

Challenges in the development of advanced Li-ion batteries: a review

(2011) Vinodkumar Etacheri et al.   Energy & Environmental Science

Novel mixed polyanions lithium-ion battery cathode materials predicted by high-throughput ab initio computations

(2011) Geoffroy Hautier et al.   JOURNAL OF MATERIALS CHEMISTRY

Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material

(2011) S. E. Boulfelfel et al.   JOURNAL OF MATERIALS CHEMISTRY

Polymorphism in Li2(Fe,Mn)SiO4: A combined diffraction and NMR study

(2011) Chutchamon Sirisopanaporn et al.   JOURNAL OF MATERIALS CHEMISTRY

Silicate cathodes for lithium batteries: alternatives to phosphates?

(2011) M. Saiful Islam et al.   JOURNAL OF MATERIALS CHEMISTRY

Ion transport and phase transition in Li7−xLa3(Zr2−xMx)O12(M = Ta5+, Nb5+, x = 0, 0.25)

(2011) Stefan Adams et al.   JOURNAL OF MATERIALS CHEMISTRY

Li Ion Diffusion Mechanisms in LiFePO4: An ab Initio Molecular Dynamics Study

(2011) Jianjun Yang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Fingerprints of Transition Metal L2,3 XANES and ELNES for Lithium Transition Metal Oxides by ab Initio Multiplet Calculations

(2011) Hidekazu Ikeno et al.   Journal of Physical Chemistry C

Hybrid Density Functional Calculations and Molecular Dynamics Study of Lithium Fluorosulphate, A Cathode Material for Lithium-Ion Batteries

(2011) Muhammad Ramzan et al.   Journal of Physical Chemistry C

First-Principles Calculations on the LiMSO4F/MSO4F (M = Fe, Co, and Ni) Systems

(2011) Yongmao Cai et al.   Journal of Physical Chemistry C

Structure and Lithium Transport Pathways in Li2FeSiO4Cathodes for Lithium Batteries

(2011) A. Robert Armstrong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Materials Challenges Facing Electrical Energy Storage

(2011) M. Stanley Whittingham   MRS BULLETIN

Opportunities and challenges for first-principles materials design and applications to Li battery materials

(2011) Gerbrand Ceder   MRS BULLETIN

The lithium intercalation process in the low-voltage lithium battery anode Li1+xV1−xO2

(2011) A. Robert Armstrong et al.   NATURE MATERIALS

A 3.90 V iron-based fluorosulphate material for lithium-ion batteries crystallizing in the triplite structure

(2011) P. Barpanda et al.   NATURE MATERIALS

A lithium superionic conductor

(2011) Noriaki Kamaya et al.   NATURE MATERIALS

Li–O2 and Li–S batteries with high energy storage

(2011) Peter G. Bruce et al.   NATURE MATERIALS

Towards understanding the effects of carbon and nitrogen-doped carbon coating on the electrochemical performance of Li4Ti5O12 in lithium ion batteries: a combined experimental and theoretical study

(2011) Zijing Ding et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Simulation of the surface structure of lithium manganese oxide spinel

(2011) R. Benedek et al.   PHYSICAL REVIEW B

Polymorphism and phase transformations of Li2−xFeSiO4(0⩽x⩽2) from first principles

(2011) Dong-Hwa Seo et al.   PHYSICAL REVIEW B

Vacancy-Driven Anisotropic Defect Distribution in the Battery-Cathode MaterialLiFePO4

(2011) Jaekwang Lee et al.   PHYSICAL REVIEW LETTERS

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

6Li MAS NMR spectroscopy and first-principles calculations as a combined tool for the investigation of Li2MnSiO4 polymorphs

(2010) Gregor Mali et al.   CHEMICAL COMMUNICATIONS

Heterogeneous nanostructured electrode materials for electrochemical energy storage

(2010) Ran Liu et al.   CHEMICAL COMMUNICATIONS

Lithium Coordination Sites in LixTiO2(B): A Structural and Computational Study

(2010) A. Robert Armstrong et al.   CHEMISTRY OF MATERIALS

Positive Electrode Materials for Li-Ion and Li-Batteries†

(2010) Brian L. Ellis et al.   CHEMISTRY OF MATERIALS

Iron and Manganese Pyrophosphates as Cathodes for Lithium-Ion Batteries

(2010) Hui Zhou et al.   CHEMISTRY OF MATERIALS

Transition from Mn4+ to Mn3+ induced by surface reconstruction at λ-MnO2(001)

(2010) C. Y. Ouyang et al.   JOURNAL OF CHEMICAL PHYSICS

Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs

(2010) Sebastien Kerisit et al.   Journal of Physical Chemistry C

Structural, Electronic, and Electrochemical Properties of Cathode Materials Li2MSiO4 (M = Mn, Fe, and Co): Density Functional Calculations

(2010) Guohua Zhong et al.   Journal of Physical Chemistry C

Factors affecting Li mobility in spinel LiMn2O4—A first-principles study by GGA and GGA+U methods

(2010) Bo Xu et al.   JOURNAL OF POWER SOURCES

A review of conduction phenomena in Li-ion batteries

(2010) Myounggu Park et al.   JOURNAL OF POWER SOURCES

Lithium diffusion in Li4Ti5O12 at high temperatures

(2010) M. Vijayakumar et al.   JOURNAL OF POWER SOURCES

Lithium ion pathways in LiFePO4 and related olivines

(2010) Stefan Adams   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

New Lithium Iron Pyrophosphate as 3.5 V Class Cathode Material for Lithium Ion Battery

(2010) Shin-ichi Nishimura et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical31P and7Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates

(2010) Jongsik Kim et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Particle Size Dependence of the Ionic Diffusivity

(2010) Rahul Malik et al.   NANO LETTERS

Electrochemical investigation of the P2–Na x CoO2 phase diagram

(2010) R. Berthelot et al.   NATURE MATERIALS

Advances in computational studies of energy materials

(2010) C. R. A. Catlow et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

LiMSO4F (M = Fe, Co and Ni): promising new positive electrode materials through the DFT microscope

(2010) Christine Frayret et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes

(2010) Kevin Leung et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Amorphization and recrystallization study of lithium insertion into manganese dioxide

(2010) Rapela R. Maphanga et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid density functional calculations of redox potentials and formation energies of transition metal compounds

(2010) V. L. Chevrier et al.   PHYSICAL REVIEW B

Structural, electronic and Li diffusion properties of LiFeSO4F

(2010) Zhaojun Liu et al.   SOLID STATE IONICS

Simulated defect and interface engineering for high power Li electrode materials

(2010) Stefan Adams et al.   SOLID STATE IONICS

Li-ion migration in Li2FeSiO4-related cathode materials: A DFT study

(2010) Anti Liivat et al.   SOLID STATE IONICS

Recent advances in rechargeable battery materials: a chemist’s perspective

(2009) M. Rosa Palacín   CHEMICAL SOCIETY REVIEWS

Tailoring the Morphology of LiCoO2: A First Principles Study

(2009) Denis Kramer et al.   CHEMISTRY OF MATERIALS

Lithium Insertion and Transport in the TiO2−B Anode Material: A Computational Study

(2009) Corinne Arrouvel et al.   CHEMISTRY OF MATERIALS

Li2MnSiO4Lithium Battery Material: Atomic-Scale Study of Defects, Lithium Mobility, and Trivalent Dopants

(2009) N. Kuganathan et al.   CHEMISTRY OF MATERIALS

Anti-Site Defects and Ion Migration in the LiFe0.5Mn0.5PO4Mixed-Metal Cathode Material†

(2009) Grahame R. Gardiner et al.   CHEMISTRY OF MATERIALS

Challenges for Rechargeable Li Batteries†

(2009) John B. Goodenough et al.   CHEMISTRY OF MATERIALS

First principles computational materials design for energy storage materials in lithium ion batteries

(2009) Ying Shirley Meng et al.   Energy & Environmental Science

Updated references for the structural, electronic, and vibrational properties of TiO2(B) bulk using first-principles density functional theory calculations

(2009) Mouna Ben Yahia et al.   JOURNAL OF CHEMICAL PHYSICS

A first principles investigation of lithium intercalation in TiO2-B

(2009) Dwi Panduwinata et al.   JOURNAL OF MATERIALS CHEMISTRY

Structure and Stability of TiO2-B Surfaces: A Density Functional Study

(2009) Andrea Vittadini et al.   Journal of Physical Chemistry C

Surface Properties of LiCoO2 Investigated by XPS Analyses and Theoretical Calculations

(2009) L. Dahéron et al.   Journal of Physical Chemistry C

Lithium batteries: Status, prospects and future

(2009) Bruno Scrosati et al.   JOURNAL OF POWER SOURCES

Recent developments in cathode materials for lithium ion batteries

(2009) Jeffrey W. Fergus   JOURNAL OF POWER SOURCES

Predicting the Electrochemical Properties of MnO2Nanomaterials Used in Rechargeable Li Batteries: Simulating Nanostructure at the Atomistic Level

(2009) Thi X. T. Sayle et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A 3.6 V lithium-based fluorosulphate insertion positive electrode for lithium-ion batteries

(2009) N. Recham et al.   NATURE MATERIALS

A molecular dynamics simulation study of LiFePO4/electrolyte interfaces: structure and Li+ transport in carbonate and ionic liquid electrolytes

(2009) Grant D. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Changes in the crystal and electronic structure of LiCoO2 and LiNiO2 upon Li intercalation and de-intercalation

(2009) Sonja Laubach et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Modelling nano-clusters and nucleation

(2009) C. Richard A. Catlow et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Phase diagram and electrochemical properties of mixed olivines from first-principles calculations

(2009) Rahul Malik et al.   PHYSICAL REVIEW B

Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2as a Function of x (0

(2009) Sonja Laubach et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Nanomaterials for Rechargeable Lithium Batteries

(2008) Peter G. Bruce et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

On the Energetic Stability and Electrochemistry of Li2MnSiO4Polymorphs

(2008) M. E. Arroyo-deDompablo et al.   CHEMISTRY OF MATERIALS

Lithium Battery Materials LiMPO4(M= Mn, Fe, Co, and Ni): Insights into Defect Association, Transport Mechanisms, and Doping Behavior

(2008) Craig A. J. Fisher et al.   CHEMISTRY OF MATERIALS

Structural stabilities, electronic structures and lithium deintercalation in LixMSiO4 (M=Mn, Fe, Co, Ni): A GGA and GGA+U study

(2008) S.Q. Wu et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab-initiosimulations of materials using VASP: Density-functional theory and beyond

(2008) Jürgen Hafner   JOURNAL OF COMPUTATIONAL CHEMISTRY

Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour

(2008) Craig A. J. Fisher et al.   JOURNAL OF MATERIALS CHEMISTRY

Nanoscale networking of LiFePO4 nanorods synthesized by a microwave-solvothermal route with carbon nanotubes for lithium ion batteries

(2008) Theivanayagam Muraliganth et al.   JOURNAL OF MATERIALS CHEMISTRY

Building better batteries

(2008) M. Armand et al.   NATURE

Experimental visualization of lithium diffusion in Li x FePO4

(2008) Shin-ichi Nishimura et al.   NATURE MATERIALS

Temperature-concentration phase diagram ofP2-NaxCoO2from first-principles calculations

(2008) Yoyo Hinuma et al.   PHYSICAL REVIEW B

Atomic-Scale Visualization of Antisite Defects inLiFePO4

(2008) Sung-Yoon Chung et al.   PHYSICAL REVIEW LETTERS

Energy storage beyond the horizon: Rechargeable lithium batteries

(2008) Peter G. Bruce   SOLID STATE IONICS

The hydrothermal synthesis and characterization of olivines and related compounds for electrochemical applications

(2007) Jiajun Chen et al.   SOLID STATE IONICS