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

Chemphyschem. 2021 Nov 25. doi: 10.1002/cphc.202100658. Online ahead of print.ABSTRACTThe information concerned to dissociative adsorption of H 2 S on Li surface is inadequate and the mechanistic insight for its complete dissociation remains unexplored. Present investigation aims to scrutinize the dissociative adsorption of H 2 S 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 (pEDA) has been performed. A Car-Parrinello molecular dynamics (CPMD) simulation has been performed to assess the dynamic behaviour of H 2 S on Li(110). Results vividly demonstrates that the dissociation of the first H-S bond of H 2 S on Li(110) surface is a barrier less reaction, whereas second H-S dissociation is low energy barrier reaction.PMID:34822211 | DOI:10.1002/cphc.202100658

Source: Chemphyschem - November 25, 2021 Category: Chemistry Authors: Akanksha Ashok Sangolkar Rubi Agrawal Ravinder Pawar Source Type: research