Dissociative Adsorption of H2S on Li(110) Surface Using Density Functional Theory Calculations and Car-Parrinello Molecular Dynamics Simulations

The information concerning dissociative adsorption of H2S on Li surface is inadequate and the mechanistic insight for its complete dissociation is yet to be explored. The present investigation aims to scrutinize the dissociative adsorption of H2S on Li(110) surface using density functional theory calculations. The climbing image nudged elastic band calculation was employed to unveil the relative energy profiles for S-H dissociation. To elucidate the components of interaction energy responsible for stabilizing the adsorbed moieties on the surface, periodic energy decomposition analysis was performed. A Car-Parrinello molecular dynamics (CPMD) simulation was performed to understand the dynamic behaviour of H2S on Li(110). Results vividly demonstrates: (i) partially dissociated product with perpendicular S-H is comparatively stable than the parallel SH, (ii) completely dissociated moieties H/H/S are the most stable among all, (iii) dissociation of first S-H is barrierless and the second S-H dissociation is a low energy barrier reaction, (iv) complete dissociation of H2S occurs in a stepwise manner, (v) orbital and electrostatic contributions of the interaction energy plays a vital role in stabilizing the dissociated moieties, and (vi) stepwise dissociation of H2S was further reinforced by CPMD.

Automated summary

This study investigates the dissociative adsorption of H2S on the Li(110) surface using density functional theory calculations. The results show that the dissociation of H2S on Li surface occurs stepwise, with completely dissociated moieties H/H/S being the most stable form. Orbital and electrostatic contributions play a vital role in stabilizing the dissociated moieties during the process.