Accelerating the discovery of advanced materials is essential for human welfare and sustainable, clean energy. In this paper, we introduce the Materials Project (www.materialsproject.org), a core program of the Materials Genome Initiative that uses high-throughput computing to uncover the properties of all known inorganic materials. This open dataset can be accessed through multiple channels for both interactive exploration and data mining. The Materials Project also seeks to create open-source platforms for developing robust, sophisticated materials analyses. Future efforts will enable users to perform ‘‘rapid-prototyping’’ of new materials in silico, and provide researchers with new avenues for cost-effective, data-driven materials design. © 2013 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.

/pdf/commentary-the-materials-project-a-materials-genome-approach-3kpccfz11d.pdf

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

Li-ion battery technology has become very important in recent years as these batteries show great promise as power sources that can lead us to the electric vehicle (EV) revolution. The development of new materials for Li-ion batteries is the focus of research in prominent groups in the field of materials science throughout the world. Li-ion batteries can be considered to be the most impressive success story of modern electrochemistry in the last two decades. They power most of today's portable devices, and seem to overcome the psychological barriers against the use of such high energy density devices on a larger scale for more demanding applications, such as EV. Since this field is advancing rapidly and attracting an increasing number of researchers, it is important to provide current and timely updates of this constantly changing technology. In this review, we describe the key aspects of Li-ion batteries: the basic science behind their operation, the most relevant components, anodes, cathodes, electrolyte solutions, as well as important future directions for R&D of advanced Li-ion batteries for demanding use, such as EV and load-leveling applications.

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

Lithium batteries: Status, prospects and future

[Liu, Chang; Li, Feng; Ma, Lai-Peng; Cheng, Hui-Ming] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.;Cheng, HM (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China;cheng@imr.ac.cn

Advanced Materials for Energy Storage

Polydopamine and Its Derivative Materials: Synthesis and Promising Applications in Energy, Environmental, and Biomedical Fields

The storage of electrical energy at high charge and discharge rate is an important technology in today's society, and can enable hybrid and plug-in hybrid electric vehicles and provide back-up for wind and solar energy. It is typically believed that in electrochemical systems very high power rates can only be achieved with supercapacitors, which trade high power for low energy density as they only store energy by surface adsorption reactions of charged species on an electrode material. Here we show that batteries which obtain high energy density by storing charge in the bulk of a material can also achieve ultrahigh discharge rates, comparable to those of supercapacitors. We realize this in LiFePO(4) (ref. 6), a material with high lithium bulk mobility, by creating a fast ion-conducting surface phase through controlled off-stoichiometry. A rate capability equivalent to full battery discharge in 10-20 s can be achieved.

Battery materials for ultrafast charging and discharging

We present an efficient way to calculate the phase diagram of the quaternary Li−Fe−P−O2 system using ab initio methods. The ground-state energies of all known compounds in the Li−Fe−P−O2 system were calculated using the generalized gradient approximation (GGA) approximation to density functional theory (DFT) and the DFT+U extension to it. Considering only the entropy of gaseous phases, the phase diagram was constructed as a function of oxidation conditions, with the oxygen chemical potential, μO2, capturing both temperature and oxygen partial pressure dependence. A modified Ellingham diagram was also developed by incorporating the experimental entropy data of gaseous phases. The phase diagram shows LiFePO4 to be stable over a wide range of oxidation environments, being the first Fe2+-containing phase to appear upon reduction at μO2 = −11.52 eV and the last of the Fe-containing phosphates to be reduced at μO2 = −16.74 eV. Lower μO2 represents more reducing conditions, which generally correspond to higher t...

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

Phosphate materials are being extensively studied as lithium-ion battery electrodes. In this work, we present a high-throughput ab initio analysis of phosphates as cathode materials. Capacity, voltage, specific energy, energy density, and thermal stability are evaluated computationally on thousands of compounds. The limits in terms of gravimetric and volumetric capacity inherent to the phosphate chemistry are determined. Voltage ranges for all redox couples in phosphates are provided, and the structural factors influencing the voltages are analyzed. We reinvestigate whether phosphate materials are inherently safe and find that, for the same oxidation state, oxygen release happens thermodynamically at lower temperature for phosphates than for oxides. These findings are used to recommend specific chemistries within the phosphate class and to show the intrinsic limits of certain materials of current interest (e.g., LiCoPO4 and LiNiPO4).

/pdf/phosphates-as-lithium-ion-battery-cathodes-an-evaluation-4gn4b5gbax.pdf

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

http://web.mit.edu/ceder/publications/Ong_et_al_thermal_stability_olivine.pdf

Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations

Chemical reactions at the solid electrolyte (SE) and Li metal interface form an interphase before electrochemical reactions occur. This study investigates the effects of the chemically formed interphase between Li metal and Li1.5Al0.5Ge1.5(PO4)3 (LAGP) on cell failures under various experimental conditions. LAGP forms a black interphase by chemically reacting with Li metal. The interphase comprises a stoichiometrically changed LAGP and Li-related oxides and behaves as a mixed ionic and electronic conductor with the electronic conductivity dominating. Thus, upon application of an electrical current to Li metal anode, most of the Li ions can be reduced at the SE side surface of the interphase rather than the Li metal side, causing a local volumetric increase that triggers cracks in the SE. This crack formation process continues the pulverization of SE, leading to a gradual increase in cell resistance. Under cell operating conditions, electrochemical reactions with the chemically formed interphase can lead t...

Byoungwoo Kang

Papers

Battery materials for ultrafast charging and discharging

Li−Fe−P−O2 Phase Diagram from First Principles Calculations

Phosphates as Lithium-Ion Battery Cathodes: An Evaluation Based on High-Throughput ab Initio Calculations

Thermal stabilities of delithiated olivine MPO4 (M = Fe, Mn) cathodes investigated using first principles calculations

Mechanical and Thermal Failure Induced by Contact between a Li1.5Al0.5Ge1.5(PO4)3 Solid Electrolyte and Li Metal in an All Solid-State Li Cell