Simulation, modelling and design of hydrogen storage materials

In the current renewable energy scenario, one of the thrust areas is hydrogen generation and storage in an environment-friendly and cost-effective fashion. The primary challenge of efficient generation as well as storage of hydrogen has triggered R&D all over the world. Various routes such as solar photovoltaic, solar thermal, nuclear and bio-inspired routes are being vigorously pursued; the costs are still rather high for the hydrogen economy to be viable for renewable energy. There has been a concerted effort in many Asian countries, to push the frontiers of hydrogen energy for automobile and other applications. From the point of view of fundamental research, Hydrogen storage in solid state is a vibrant research area in materials science. Various types of materials, viz. metal hydrides, complex hydrides, chemical hydrides, and new materials such as functionalized nanostructures have been reported as candidate materials for hydrogen storage. However, their storage efficiencies, desorption kinetics and thermodynamics are yet to be optimized for practical applications. The article presents a broad overview of the current status of these materials issues for efficient storage of hydrogen in solid state. In particular, the focus here is on how first-principles computational approach can be gainfully utilized to design various low-Z complex hydrides (along with their decomposition pathways), as well as functionalized nanostructures (H2 adsorption and desorption processes). Some of the outstanding issues and challenges will be discussed. © Printed in India.