Dichalcogenides and difulfides nanostructures for hydrogen storage

Abstract: Hydrogen energy is a high-efficiency and clean energy. Large-surface-area, two-dimensional (2D) layered materials are expected to have an advantage in hydrogen storage applications. Among a large number of 2D materials, monolayer dichacogenides have emerged as promising candidate for hydrogen clean energy. In the present work, first-principles calculations and molecular dynamics simulations are carried out to investigate the adsorption behaviors of hydrogen molecules on transition metal dichalcogenides and disulphides. Furthermore we propose novel structures which may suitable for hydrogen storage. As the concentration increaes, 2D shows thermodynamic stability even at room temperature, suggesting a possible aplicability for hydrogen storage.