Estudo teórico do armazenamento de H2 em diferentes direções cristalográficas do alfa-Germânio bidimensional

Abstract

Since the isolation of one atomic thick material graphene and the finding of its extraordinary properties the search for new bidimensional materials has been growing. Different properties can be obtained and explored due to: the electronic classification of the material as a metal, a semiconductor or an insulator, the various thicknesses of the material, and also the different combinations of elements and layers. Some of the most known 2D materials are phosphorene, hexagonal boron nitride, silicene, germanene and transition metal dichalcogenides. One of the applications of 2D materials is the hydrogen storage, a clean and renewable source of energy. To make an efficient use of the molecules the material should be capable of adsorbing them with high gravimetric and volumetric density, and also to adsorb the molecules in an specific energy interval. This work intends to investigate the hydrogen storage from the calculation of the binding energy in α-Ge nanolayers. This is made for pure α-Ge surfaces and for surfaces decorated with niobium. The results show that the structures theoretically studied are in good agreement with the ones from previous works and also that the α-Ge surfaces decorated with niobium are promising for the storage of hydrogen molecules.