Spontaneous dissociation of H2 on Li and Na-decorated 2D VS2 monolayer: Density functional theory calculations

Abstract

In this study, the capability of the Li and Na-decorated 2D VS₂ to dissociate H₂ molecule were investigated and studied via density functional theory calculations. Results show that upon the adsorption of Li and Na on the surface, these metals are stable through the negative values of their binding energies. 2D VS₂ is also confirmed to be magnetic, but adsorbing Li and Na atoms on the surface reduces its magnetization per unit cell. The Li- and Na-decorated 2D VS₂ are also shown to be capable in spontaneously dissociating the H₂ molecule. Such observations could be utilized in developing an alkali-atom-covered 2D VS₂ as an adsorbent surface in facilitating hydrogen spillover effect for fuel cell applications.