Quantitative description on structure–property relationships of Li-ion battery materials for high-throughput computations

Unknown

(2018)   ADVANCED FUNCTIONAL MATERIALS

Unknown

(2018)   CHEMPHYSCHEM

First principles study on electrochemical and chemical stability of solid electrolyte–electrode interfaces in all-solid-state Li-ion batteries

(2016) Yizhou Zhu et al.   Journal of Materials Chemistry A

Unknown

(2016)   ADVANCED MATERIALS

Unknown

(2016)   Advanced Energy Materials

Unknown

(2016)   Advanced Energy Materials

Surface-Orientation-Dependent Distribution of Subsurface Cation-Exchange Defects in Olivine-Phosphate Nanocrystals

(2015) Sung-Yoon Chung et al.   ACS Nano

Rational material design for ultrafast rechargeable lithium-ion batteries

(2015) Yuxin Tang et al.   CHEMICAL SOCIETY REVIEWS

Revealing Electrochemically Induced Antisite Defects in LiCoPO4: Evolution upon Cycling

(2015) Adrien Boulineau et al.   CHEMISTRY OF MATERIALS

Theoretical capacity achieved in a LiMn0.5Fe0.4Mg0.1BO3 cathode by using topological disorder

(2015) Jae Chul Kim et al.   Energy & Environmental Science

Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights

(2015) Magali Gauthier et al.   Journal of Physical Chemistry Letters

Dependence on Crystal Size of the Nanoscale Chemical Phase Distribution and Fracture in LixFePO4

(2015) Young-Sang Yu et al.   NANO LETTERS

High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory

(2015) Ruijuan Xiao et al.   Scientific Reports

Structural and Electrochemical Study of the Li–Mn–Ni Oxide System within the Layered Single Phase Region

(2014) Jing Li et al.   CHEMISTRY OF MATERIALS

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

(2013) M. Saiful Islam et al.   CHEMICAL SOCIETY REVIEWS

Crystal structure analysis and first principle investigation of F doping in LiFePO4

(2013) Miloš Milović et al.   JOURNAL OF POWER SOURCES

Tailoring Lithiation Behavior by Interface and Bandgap Engineering at the Nanoscale

(2013) Yang Liu et al.   NANO LETTERS

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

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

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

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

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

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

AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations

(2012) Stefano Curtarolo et al.   COMPUTATIONAL MATERIALS SCIENCE

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

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

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

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

Cation Disordering by Rapid Crystal Growth in Olivine-Phosphate Nanocrystals

(2012) Sung-Yoon Chung et al.   NANO LETTERS

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

A high-throughput infrastructure for density functional theory calculations

(2011) Anubhav Jain et al.   COMPUTATIONAL MATERIALS SCIENCE

Enhancement of F-doping on the electrochemical behavior of carbon-coated LiFePO4 nanoparticles prepared by hydrothermal route

(2011) Fei Lu et al.   ELECTROCHIMICA ACTA

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

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

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

Influence of Cationic Substitutions on the Oxygen Loss and Reversible Capacity of Lithium-Rich Layered Oxide Cathodes

(2011) Z. Q. Deng et al.   Journal of Physical Chemistry C

Li Ion Migration at the Interfaces

(2011) Janko Jamnik et al.   MRS BULLETIN

Electrical Energy Storage for the Grid: A Battery of Choices

(2011) B. Dunn et al.   SCIENCE

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Particle Size Dependence of the Ionic Diffusivity

(2010) Rahul Malik et al.   NANO LETTERS

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

(2009) M. Rosa Palacín   CHEMICAL SOCIETY REVIEWS

Electrochemical and Structural Study of the Layered, “Li-Excess” Lithium-Ion Battery Electrode Material Li[Li1/9Ni1/3Mn5/9]O2

(2009) Meng Jiang 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

Size Effects in the Li4+xTi5O12Spinel

(2009) W. J. H. Borghols et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Electrochemical characteristics of spinel Li4Ti5O12 discharged to 0.01V

(2008) Hao Ge et al.   ELECTROCHEMISTRY COMMUNICATIONS

Rate performance and structural change of Cr-doped LiFePO4/C during cycling

(2008) Ho Chul Shin et al.   ELECTROCHIMICA ACTA

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

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

Li-Ion Diffusion in the Equilibrium Nanomorphology of Spinel Li4+xTi5O12

(2008) Marnix Wagemaker et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Atomic-Scale Visualization of Antisite Defects inLiFePO4

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

Ionic and electronic transport in single crystalline LiFePO4 grown by optical floating zone technique

(2008) R. Amin et al.   SOLID STATE IONICS

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

(2007) Jiajun Chen et al.   SOLID STATE IONICS