First-pricinples design on atomic scale for new lightweight hydrogen storage materials

Abstract

Many new lightweight hydrogen storage materials developed in recent yesrs were reviewed, including carbon nanotubes, microporous metal-organic frameworks materials, complex aluminum/ boracium hydrides, metal-nitrogen-hydrogen systems, and metal-organic complexes, etc. Novel results and important progress studied through the state-of-the-art first-pricinples about the above materials were introduced, and the applications of the materials were analyzed and discussed in combination with experimental results. The relationship between these lightweight hydrogen storage materials were generalized, which suggests the methods of the design of material in the field of energy storage, and promotes new idea for research.