In this talk, I will discuss results from our group in the area of computational modeling using density functional theory for reversible hydrogen storage materials. The reversible hydrogen storage is an important area in the context of renewable energy and the reversibility places important challenge. We have studied doped magnesium hydrides as well as decorated metal organic frameworks (MOF). ...

In the present article we consider a novel approach to analyze processes and kinetics of transformation magnesium hydride. Here consists take into account contributions mechanics factors such as work external forces, energy elastic deformation required form unit volume nucleate new phase. Request for stable state either mechanical system or thermodynamic conditions governing phase transformatio...

Magnesium hydride is considered to be one of the most promising hydrogen storage materials, although it nevertheless has some problems, such as high value activation energy desorption. To solve this problem, scientists have proposed adding nanocarbon in particular carbon nanotubes, magnesium hydride. Currently, a detailed understanding mechanisms obtaining composites based on and nanotubes lack...