Progress on first-principles-based materials design for hydrogen storage

Progress on first-principles-based materials design for hydrogen storage.

This article briefly summarizes the research activities in the field of hydrogen storage in sorbent materials and reports our recent works and future directions for the design of such materials. Distinct features of sorption-based hydrogen storage methods are described compared with metal hydrides and complex chemical hydrides. We classify the studies of hydrogen sorbent materials in terms of t...

First-principles predictions of potential hydrogen storage materials : nanosized Ti(core)/Mg(shell) hydrides

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Creative Mechanism Design Based on First Principles

Knowledge-based design systems and creativity are opposing concepts: the formal models used in a computer system seem to define a closed design space, while the nature of creativity is to extend the space of designs. The opposition can be resolved by introducing a clear distinction between two spaces of design solutions: those that can be represented and analyzed using first principles knowledg...

First Principles Modeling for Research and Design of New Materials

First principles computation can be used to investigate an design materials in ways that can not be achieved with experimental means. We show how computations can be used to rapidly capture the essential physics that determines the useful properties in different applications. Some applications for predicting crystal structure, thermodynamic and kinetic properties, and phase stability are discus...

First - principles studies of CrN - based materials