Ab Initio Study of Lithium-Boron and -Aluminum Hydrides Nanoparticles

摘要

Background: Hydrogen is considered as the fuel of the future since it has about three times higher energy per mass relative to gasoline. However, it is difficult to be stored and there is intense effort to find materials that can store as much as possible hydrogen. Lithium-Aluminium and -Boron hydrides are some of the most important compounds used in hydrogen storage with promising hydrogen weight percentages and low desorption energies. Methods: The Density Functional Theory (DFT) have been used to calculate the desorption energies of Hydrogen in Lithium-Aluminium, and -Boron nanoparticles.