Hydrogen storage in Lithium, Sodium, and Potassium nanoparticles

Abstract

Using Density Functional Theory (DFT), the desorption energies of Hydrogen in Lithium, Sodium, and Potassium nanoparticles is calculated. The type of nanoparticles studied were M nHxn with M=Li, Na, K and n varying from 2 up to 30. For each nanoparticle, several different geometries were studied in order to find the one with the lowest energy. The results were compared with similar calculated results for Beryllium and Magnesium nanoparticles. Mixed Li n-xNaxHn nanoparticles were also studied.