H2 interaction on Pt-adsorbed silicene

Abstract

The interaction of H₂ molecule on Pt-adsorbed silicene substrate was studied using spin-polarized DFT calculations for hydrogen storage applications. Static calculations with varying H atom separation and H distance above the substrate were used. Results showed that H₂ molecule will bind with the Pt adsorbate at height 3.0 Å above Pt atom and will not dissociate, which is different from the results of other H storage studies involving Pt adsorbate on materials. However, the use of discrete points and non-convergence of some of the static energy calculations demands more calculations to verify the results.