High-throughput density functional theory (HT DFT) is fast becoming a powerful tool for accelerating materials design and discovery by the amassing tens and even hundreds of thousands of DFT calculations in large databases. Complex materials problems can be approached much more efficiently and broadly through the sheer quantity of structures and chemistries available in such databases. Our HT DFT database, the Open Quantum Materials Database (OQMD), contains over 200,000 DFT calculated crystal structures and will be freely available for public use at http://oqmd.org
 . In this review, we describe the OQMD and its use in five materials problems, spanning a wide range of applications and materials types: (I) Li-air battery combination catalyst/electrodes, (II) Li-ion battery anodes, (III) Li-ion battery cathode coatings reactive with HF, (IV) Mg-alloy long-period stacking ordered (LPSO) strengthening precipitates, and (V) training a machine learning model to predict new stable ternary compounds.

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

There has been a renaissance of interest in exploring highly efficient thermoelectric materials as a possible route to address the worldwide energy generation, utilization, and management. This review describes the recent advances in designing high-performance bulk thermoelectric materials. We begin with the fundamental stratagem of achieving the greatest thermoelectric figure of merit ZT of a given material by carrier concentration engineering, including Fermi level regulation and optimum carrier density stabilization. We proceed to discuss ways of maximizing ZT at a constant doping level, such as increase of band degeneracy (crystal structure symmetry, band convergence), enhancement of band effective mass (resonant levels, band flattening), improvement of carrier mobility (modulation doping, texturing), and decrease of lattice thermal conductivity (synergistic alloying, second-phase nanostructuring, mesostructuring, and all-length-scale hierarchical architectures). We then highlight the decoupling of th...

Rationally Designing High-Performance Bulk Thermoelectric Materials

and Perspectives Sophie Carenco,†,‡,§,∥,⊥ David Portehault,*,†,‡,§ Ced́ric Boissier̀e,†,‡,§ Nicolas Meźailles, and Cleḿent Sanchez*,†,‡,§ †Chimie de la Matier̀e Condenseé de Paris, UPMC Univ Paris 06, UMR 7574, Colleg̀e de France, 11 Place Marcelin Berthelot, 75231 Paris Cedex 05, France ‡Chimie de la Matier̀e Condenseé de Paris, CNRS, UMR 77574, Colleg̀e de France, 11 Place Marcellin Berthelot, 75231 Paris Cedex 05, France Chimie de la Matier̀e Condenseé de Paris, Colleg̀e de France, 11 Place Marcellin Berthelot, 75231 Paris Cedex 05, France Laboratory Heteroelements and Coordination, Chemistry Department, Ecole Polytechnique, CNRS-UMR 7653, Palaiseau, France

Nanoscaled metal borides and phosphides: recent developments and perspectives

New and improved materials for energy storage are urgently required to make more efficient use of our finite supply of fossil fuels, and to enable the effective use of renewable energy sources. Lithium ion batteries (LIB) are a key resource for mobile energy, and one of the most promising solutions for environment-friendly transportation such as plug-in hybrid electric vehicles (PHEVs). Among the three key components (cathode, anode and electrolyte) of LIB, cathode material is usually the most expensive one with highest weight in the battery, which justifies the intense research focus on this electrode. In this review, we present an overview of the breakthroughs in the past decade in developing high energy high power cathode materials for lithium ion batteries. Materials from six structural groups (layered oxides, spinel oxides, olivine compounds, silicate compounds, tavorite compounds, and borate compounds) are covered. We focus on their electrochemical performances and the related fundamental crystal structures, solid-state physics and chemistry are covered. The effect of modifications on both chemistry and morphology are discussed as well.

/pdf/recent-progress-in-cathode-materials-research-for-advanced-a8i7zdb0kv.pdf

Recent progress in cathode materials research for advanced lithium ion batteries

Deformation and stress in electrode materials for Li-ion batteries

Enhanced low voltage cycling stability of LiMn2O4 cathode by ZnO coating for lithium ion batteries

Solvothermal synthesis and electrical transport properties of skutterudite CoSb3

Freeze-drying synthesis of Li3V2(PO4)3/C cathode material for lithium-ion batteries

LiMn2O4 spinel and LiLa0.01Mn1.99O4 were synthesized and the structure and morphology were characterized by X-ray diffraction (XRD) and field emission scanning electronic microscopy. Galvanostatic charge–discharge experiment shows that doping only 1% La into the spinel can improve the cycling stability effectively. The mechanism responsible for the improvement of cycling behavior was extensively investigated by electrochemical impedance spectroscopy, XRD and cyclic voltammogram. The results show that the different changes of impedances for LiMn2O4 and LiLa0.01Mn1.99O4 electrodes underlie their electrochemical performances between them. La doping can protect the spinel structure against electrochemical lithiation/delithiation and slows down the increase of electrode impedance, and thus improves the electrochemical properties greatly. LiLa0.01Mn1.99O4 spinel exhibits good cycling performance and shows 90.5% capacity retention after 300 cycles with an average discharge capacity of more than 110 mA h g−1.

Studies of cycleability of LiMn2O4 and LiLa0.01Mn1.99O4 as cathode materials for Li-ion battery

Developing high-quality solid-state electrolytes is important for producing next-generation safe and stable solid-state lithium-ion batteries. Herein, a three-dimensional highly porous polymer electrolyte based on poly (vinylidenefluoride-hexafluoropropylene) (PVDF-HFP) with Li6.4La3Zr1.4Ta0.6O12 (LLZTO) nanoparticle fillers (PVDF-HFP-LLZTO) is prepared using the electrospinning technique. The PVDF-HFP-LLZTO gel polymer electrolyte possesses a high ionic conductivity of 9.44 × 10-4 S cm-1 and a Li-ion transference number of 0.66, which can be ascribed that the 3D hierarchical nanostructure with abundant porosity promotes the liquid electrolyte uptake and wetting, and LLZTO nanoparticles fillers decrease the crystallinity of PVDF-HFP. Thus, the solid-state lithium battery with LiFePO4 cathode, PVDF-HFP-LLZTO electrolyte, and Li metal anode exhibits enhanced electrochemical performance with improved cycling stability.

/pdf/a-three-dimensional-electrospun-li6-4la3zr1-4ta0-6o12-poly-1kcq2fcsm0.pdf

A Three-Dimensional Electrospun Li6.4La3Zr1.4Ta0.6O12-Poly (Vinylidene Fluoride-Hexafluoropropylene) Gel Polymer Electrolyte for Rechargeable Solid-State Lithium Ion Batteries.

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