Search for high-capacity oxygen storage materials by materials informatics

High capacity hydrogen storage materials: attributes for automotive applications and techniques for materials discovery.

Widespread adoption of hydrogen as a vehicular fuel depends critically upon the ability to store hydrogen on-board at high volumetric and gravimetric densities, as well as on the ability to extract/insert it at sufficiently rapid rates. As current storage methods based on physical means--high-pressure gas or (cryogenic) liquefaction--are unlikely to satisfy targets for performance and cost, a g...

Materials informatics as a computational infrastructure for materials discovery

One of the critical barriers in transitioning new materials development into engineering practice is the uncertainty associated with the data that is used in the materials design process. While constitutive modeling strategies still form the foundations for computational materials design, uncertainty and incomplete information still pervade. Often the available data space is limited, and the ch...

Most Young Scholars Grant (Einstein Program):Advanced Functional Materials for High- Capacity Electrochemical Energy Storage

New isoreticular metal-organic framework materials for high hydrogen storage capacity.

We propose new isoreticular metal-organic framework (IRMOF) materials to increase the hydrogen storage capacity at room temperature. Based on the potential-energy surface of hydrogen molecules on IRMOF linkers and the interaction energy between hydrogen molecules, we estimate the saturation value of hydrogen sorption capacity at room temperature. We discuss design criteria and propose new IRMOF...

Informatics derived materials databases for multifunctional properties

In this review, we provide an overview of the development of quantitative structure-property relationships incorporating the impact of data uncertainty from small, limited knowledge data sets from which we rapidly develop new and larger databases. Unlike traditional database development, this informatics based approach is concurrent with the identification and discovery of the key metrics contr...