Mg-based materials have been investigated as hydrogen storage materials, especially for possible onboard storage in fuel cell vehicles for decades. Recently, with the development of large-scale fuel cell technologies, the development of Mg-based materials as stationary storage to supply hydrogen to fuel-cell components and provide electricity and heat is becoming increasingly promising. In this...

The basic understanding of hydrogen molecular interaction with the solid surface is one of the important criterions to design the hydrogen storage materials. Such understanding at the molecular scale can only be achieved by employing appropriate electronic structure methods. Accordingly, the present article reports the theoretical work carried out in our laboratory for designing the hydrogen st...