Physics towards next generation Li secondary batteries materials: A short review from computational materials design perspective

First-Principles Calculation of Lithium Adsorption and Diffusion on Silicene

(2013) Juan Huang et al.   CHINESE PHYSICS LETTERS

Comparing anode and cathode electrode/electrolyte interface composition and morphology using soft and hard X-ray photoelectron spectroscopy

(2013) S. Malmgren et al.   ELECTROCHIMICA ACTA

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

Size and shape control of LiFePO4 nanocrystals for better lithium ion battery cathode materials

(2013) Caiyun Nan et al.   Nano Research

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

(2013) Altaf Karim et al.   PHYSICAL REVIEW B

Simultaneous enhancement of electronic and Li+ ion conductivity in LiFePO4

(2012) Jaekwang Lee et al.   APPLIED PHYSICS LETTERS

Two-electron reduction of ethylene carbonate: A quantum chemistry re-examination of mechanisms

(2012) Kevin Leung   CHEMICAL PHYSICS LETTERS

Kinetically Controlled Lithium-Staging in Delithiated LiFePO4 Driven by the Fe Center Mediated Interlayer Li–Li Interactions

(2012) Yang Sun et al.   CHEMISTRY OF MATERIALS

Density Functional Investigation on Li2MnO3

(2012) Ruijuan Xiao et al.   CHEMISTRY OF MATERIALS

Defect Chemistry in Layered LiMO2 (M = Co, Ni, Mn, and Li1/3Mn2/3) by First-Principles Calculations

(2012) Yukinori Koyama et al.   CHEMISTRY OF MATERIALS

STRAIN INDUCED ENHANCED MIGRATION OF POLARON AND LITHIUM ION IN λ-MnO2

(2012) HUI-JUN YAN et al.   Functional Materials Letters

Understanding the effect of the layer-to-layer distance on Li-intercalated graphite

(2012) B. Xu et al.   JOURNAL OF APPLIED PHYSICS

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

(2012) Yongseon Kim 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

Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries

(2012) Kevin Leung   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

Electronic Spin Transition in Nanosize Stoichiometric Lithium Cobalt Oxide

(2012) Danna Qian et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

First Principles Simulations of the Electrochemical Lithiation and Delithiation of Faceted Crystalline Silicon

(2012) Maria K. Y. Chan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase

(2012) Siqi Shi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Anisotropic Volume Expansion of Crystalline Silicon during Electrochemical Lithium Insertion: An Atomic Level Rationale

(2012) Sung Chul Jung et al.   NANO LETTERS

New Insight into the Atomic Structure of Electrochemically Delithiated O3-Li(1–x)CoO2 (0 ≤ x ≤ 0.5) Nanoparticles

(2012) Xia Lu et al.   NANO LETTERS

Solar energy conversion with tunable plasmonic nanostructures for thermoelectric devices

(2012) Yujie Xiong et al.   Nanoscale

In situ atomic-scale imaging of electrochemical lithiation in silicon

(2012) Xiao Hua Liu et al.   Nature Nanotechnology

Distinct Configurations of Antisite Defects in Ordered Metal Phosphates: Comparison betweenLiMnPO4andLiFePO4

(2012) Sung-Yoon Chung et al.   PHYSICAL REVIEW LETTERS

Elastically constrained phase-separation dynamics competing with the charge process in the LiFePO4/FePO4 system

(2012) Tetsu Ichitsubo et al.   Journal of Materials Chemistry A

Antisite defects and Mg doping in LiFePO4: a first-principles investigation

(2011) Hua Zhang et al.   APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING

Experimental and First-Principles Thermodynamic Study of the Formation and Effects of Vacancies in Layered Lithium Nickel Cobalt Oxides

(2011) Yongseon Kim et al.   CHEMISTRY OF MATERIALS

Calculations of Li-Ion Diffusion in Olivine Phosphates

(2011) Gopi Krishna Phani Dathar 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

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Lithium ion diffusion in Li4+xTi5O12: From ab initio studies

(2011) Y.C. Chen et al.   ELECTROCHIMICA ACTA

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

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

Anisotropic Lithium Insertion Behavior in Silicon Nanowires: Binding Energy, Diffusion Barrier, and Strain Effect

(2011) Qianfan Zhang et al.   Journal of Physical Chemistry C

Electrical and Lithium Ion Dynamics in Three Main Components of Solid Electrolyte Interphase from Density Functional Theory Study

(2011) Y. C. Chen et al.   Journal of Physical Chemistry C

Using Atomic Layer Deposition to Hinder Solvent Decomposition in Lithium Ion Batteries: First-Principles Modeling and Experimental Studies

(2011) Kevin Leung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Simulation of the surface structure of lithium manganese oxide spinel

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

First principles study of Li–Si crystalline phases: Charge transfer, electronic structure, and lattice vibrations

(2010) V.L. Chevrier et al.   JOURNAL OF ALLOYS AND COMPOUNDS

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

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

Oxidation States of Mn Atoms at Clean and Al2O3-Covered LiMn2O4(001) Surfaces

(2010) C. Y. Ouyang et al.   Journal of Physical Chemistry C

Particle Size Dependence of the Ionic Diffusivity

(2010) Rahul Malik et al.   NANO LETTERS

Shape control of CoO and LiCoO2 nanocrystals

(2010) Dingsheng Wang et al.   Nano Research

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

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

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

Tailoring the Morphology of LiCoO2: A First Principles Study

(2009) Denis Kramer et al.   CHEMISTRY OF MATERIALS

Challenges for Rechargeable Li Batteries†

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

The effect of oxygen vacancies on the structure and electrochemistry of LiTi2(PO4)3 for lithium-ion batteries: A combined experimental and theoretical study

(2009) Jia-Yan Luo et al.   JOURNAL OF POWER SOURCES

Enhanced Stability of LiCoO[sub 2] Cathodes in Lithium-Ion Batteries Using Surface Modification by Atomic Layer Deposition

(2009) Yoon Seok Jung et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Small polaron migration in LixMn2O4: From first principles calculations

(2009) Chuying Ouyang et al.   PHYSICS LETTERS A

First-principles study of lattice dynamics of LiFePO4

(2009) Siqi Shi et al.   PHYSICS LETTERS A

First principles study of Jahn–Teller effects in LixMnPO4

(2009) Z.X. Nie et al.   SOLID STATE COMMUNICATIONS

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

Ab initio Studies on Li4+xTi5O12Compounds as Anode Materials for Lithium-Ion Batteries

(2008) Zhiyong Zhong et al.   CHEMPHYSCHEM

Ab Initio Study of the Surface Properties and Nanoscale Effects of LiMnPO[sub 4]

(2008) L. Wang et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

First-principles studies on surface electronic structure and stability of LiFePO4

(2008) Xiaofang Ouyang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Jahn–Teller distortion and electronic structure of LiMn2O4

(2008) C.Y. Ouyang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Building better batteries

(2008) M. Armand et al.   NATURE

Nondilute diffusion from first principles: Li diffusion inLixTiS2

(2008) Anton Van der Ven et al.   PHYSICAL REVIEW B

Li1+xFePO4 (0≤x≤3) as anode material for lithium ion batteries: From ab initio studies

(2007) C.Y. Ouyang et al.   JOURNAL OF POWER SOURCES