Design of Novel Electrochemical Materials from Data-Driven First-Principles Calculations

In spirit of Materials Genome Initiative, the Materials Project (http://www.materialsproject.org) aims to leverage the information age for materials design. The goal of the Materials Project is to accelerate materials discovery and education through advanced scientific computing and innovative design methods, scale those computations to inorganic compounds and beyond, and disseminate that information and design tools to the larger materials community. The Project was launched online in October 2011 and since then we have computed and imported > 60,000 inorganic compounds into the database, which can now be freely accessed and searched over through the web interface for many materials properties such as structure, local environments and coordination, XRD, electronic structure, battery electrode properties, elastic tensors, reaction energies and more. In this talk we will highlight some of our results in utilizing the Materials Project infrastructure and wealth of data to understand the limitation of current materials and subsequent design novel materials for electrochemical systems.

Examples will be given on the design of materials for technologies relevant for electrochemical energy storage and harnessing such as Li-ion electrode materials, novel materials for multi-valent intercalation electrodes, electrolytes for multi-valent systems, and transition metal oxide compounds for solar water splitting applications.