Physicochemical Design Principles Enabling High-Energy and -Power Low-Cost Na Storage Materials

Chemomechanical Design Factors for High Performance in Manganese-Based Spinel Cathode Materials for Advanced Sodium-Ion Batteries

(2020) Hyungjun Kim et al.   ACS Applied Materials & Interfaces

Crystal Structural Framework of Lithium Super‐Ionic Conductors

(2019) Xingfeng He et al.   Advanced Energy Materials

Design principles for high transition metal capacity in disordered rocksalt Li-ion cathodes

(2018) Daniil A. Kitchaev et al.   Energy & Environmental Science

Influence of Synthesis, Dopants and Cycling Conditions on the Cycling Stability of Doped LiNi 0.5 Mn 1.5 O 4 Spinels

(2017) Andres Höweling et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Intergranular Cracking as a Major Cause of Long-Term Capacity Fading of Layered Cathodes

(2017) Hao Liu et al.   NANO LETTERS

Origin of fast ion diffusion in super-ionic conductors

(2017) Xingfeng He et al.   Nature Communications

High magnesium mobility in ternary spinel chalcogenides

(2017) Pieremanuele Canepa et al.   Nature Communications

Intragranular cracking as a critical barrier for high-voltage usage of layer-structured cathode for lithium-ion batteries

(2017) Pengfei Yan et al.   Nature Communications

Excellent Comprehensive Performance of Na-Based Layered Oxide Benefiting from the Synergetic Contributions of Multimetal Ions

(2017) Hu-Rong Yao et al.   Advanced Energy Materials

Power characteristics of spinel cathodes correlated with elastic softness and phase transformation for high-power lithium-ion batteries

(2017) Jin-Myoung Lim et al.   Journal of Materials Chemistry A

High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites

(2017) Antoine A. Emery et al.   Scientific Data

Intrinsic Origins of Crack Generation in Ni-rich LiNi0.8Co0.1Mn0.1O2 Layered Oxide Cathode Material

(2017) Jin-Myoung Lim et al.   Scientific Reports

Phase Separation and d Electronic Orbitals on Cyclic Degradation in Li–Mn–O Compounds: First-Principles Multiscale Modeling and Experimental Observations

(2016) Duho Kim et al.   ACS Applied Materials & Interfaces

Persistent State-of-Charge Heterogeneity in Relaxed, Partially Charged Li1−xNi1/3Co1/3Mn1/3O2Secondary Particles

(2016) William E. Gent et al.   ADVANCED MATERIALS

Life cycle assessment of sodium-ion batteries

(2016) Jens Peters et al.   Energy & Environmental Science

NaMn2-xNixO4Derived from Mesoporous LiMn2-xNixO4: High-Voltage Spinel Cathode Materials for Na-Ion Batteries

(2016) J. R. Kim et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

High-throughput computational design of cathode coatings for Li-ion batteries

(2016) Muratahan Aykol et al.   Nature Communications

New insights into designing high-rate performance cathode materials for sodium ion batteries by enlarging the slab-spacing of the Na-ion diffusion layer

(2016) Zheng-Yao Li et al.   Journal of Materials Chemistry A

Structural and Electrochemical Investigation of Na+ Insertion into High-Voltage Spinel Electrodes

(2015) J. R. Kim et al.   CHEMISTRY OF MATERIALS

Anomalous Jahn–Teller behavior in a manganese-based mixed-phosphate cathode for sodium ion batteries

(2015) Hyungsub Kim et al.   Energy & Environmental Science

Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations

(2015) Miao Liu et al.   Energy & Environmental Science

Relating voltage and thermal safety in Li-ion battery cathodes: a high-throughput computational study

(2015) Anubhav Jain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies

(2015) Scott Kirklin et al.   npj Computational Materials

High-throughput screening of high-capacity electrodes for hybrid Li-ion–Li–O2 cells

(2014) S. Kirklin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Expanded graphite as superior anode for sodium-ion batteries

(2014) Yang Wen et al.   Nature Communications

Design and Preparation of Materials for Advanced Electrochemical Storage

(2013) Brent C. Melot et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD)

(2013) James E. Saal et al.   JOM

The high-throughput highway to computational materials design

(2013) Stefano Curtarolo et al.   NATURE MATERIALS

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

(2013) Anubhav Jain et al.   APL Materials

Sodium-Ion Batteries

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

High-Performance LiNi0.5Mn1.5O4Spinel Controlled by Mn3+Concentration and Site Disorder

(2012) Jie Xiao et al.   ADVANCED MATERIALS

From the computer to the laboratory: materials discovery and design using first-principles calculations

(2012) Geoffroy Hautier et al.   JOURNAL OF MATERIALS SCIENCE

Calculations of Oxygen Stability in Lithium-Rich Layered Cathodes

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

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

(2012) Naoaki Yabuuchi et al.   NATURE MATERIALS

High-Throughput Computational Screening of New Li-Ion Battery Anode Materials

(2012) Scott Kirklin et al.   Advanced Energy Materials

The First Report on Excellent Cycling Stability and Superior Rate Capability of Na3V2(PO4)3for Sodium Ion Batteries

(2012) Kuppan Saravanan et al.   Advanced Energy Materials

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

Synthesis, Characterization, and Comparison of Electrochemical Properties of LiM[sub 0.5]Mn[sub 1.5]O[sub 4] (M=Fe, Co, Ni) at Different Temperatures

(2010) Aiswarya Bhaskar et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optimization methods for finding minimum energy paths

(2008) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Synthesis and characterization of the metal-doped high-voltage spinel LiNi0.5Mn1.5O4 by mechanochemical process

(2006) Si Hyoung Oh et al.   JOURNAL OF ALLOYS AND COMPOUNDS