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

Abstract

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.

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Electronic and photophysical properties of an atomically thin bowl-shaped beryllene encapsulated inside the cavity of [6]cycloparaphenylene (Ben@[6]CPP)

“…Much research is currently being undertaken into the stability, properties, and applications of metallic layers, particularly since the potential of graphene was first identified. [27][28][29][42][43][44][45][46][47][48] Despite many advances, the field of ultrathin metals is still in its infancy and there remains plenty of opportunity for new discoveries because the periodic table is mostly full of metallic elements. 16,49 Even though theoretical simulations have predicted the stability of the freestanding monoatomically thin membranes of metals, the experimental realization of these extended layers is often challenging.…”

“…Much research is currently being undertaken into the stability, properties, and applications of metallic layers, particularly since the potential of graphene was first identified. 27–29,42–48 Despite many advances, the field of ultrathin metals is still in its infancy and there remains plenty of opportunity for new discoveries because the periodic table is mostly full of metallic elements. 16,49…”

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