Аннотация:This report summarizes results of recent R&D activities of the research teams from FRC PCP&MC RAS on the creation of novel Mg-based materials with improved hydrogen s/d kinetics. These R&Ds are featured by original approach lying in the combination of experimental studies and quantum chemical calculations, the objects of which, respectively, are nanostructured Mg-based materials and subnanosized Mg clusters, as well as in the search for correlation between the results obtained on studying those objects that are quite different in size and morphology.