Data-mining approach for battery materials

摘要

In this work we present a data-driven approach to the rational design of battery materials based on both resource and performance considerations. This work builds upon previous efforts by Gaultois and coworkers to use data mining to explore battery materials. A large database of Li-ion battery material has been created by abstracting information from over 200 publications. The database consists of over 16,000 data points from various classes of materials. In addition to reference information regarding author, publication, synthesis and material composition, key parameters and variables determining the performance of batteries were collected including energy density, power density, discharge capacity, lithiation potential, capacity retention upon cycling and many others. In addition to performance considerations, this work also includes resource considerations such as crustal abundance and the Herfindahl-Hirschman index, a commonly accepted measure of market concentration, calculated from geological data (known elemental reserves) and geopolitical data (elemental production). The data is organized into a free web-based resource where battery researchers can employ a unique visualization method to plot database parameters against one another. The resulting high-information density plots are well suited to explore correlation, comparison and analysis of both performance and resource considerations in battery materials simultaneously. This contribution is concerned with cathode and anode electrode materials. Cathode materials are mostly based on the intercalation mechanism while anode materials are primarily based on conversion and alloying. Also Na and Li resources are compared to determine viability of one battery type that can supply worldwide energy by renewable resources. Results indicate that cathode materials follow a common trend consistent with their crystal structure. On the other hand anode materials display behavior based on elemental composition. Of partic- lar interest is that cobaltate electrodes may not be justifiable in terms of performance and resource consideration in cathodes and those silicate materials may be a good candidate for next generation anode electrodes. Resource consideration of Li-ion batteries showed that, there is an exhaustible supply that necessitates production of other type of batteries such as Na-ion batteries.