Highly efficient H2S capture using pentagonal B2C monolayer: A periodic DFT study

Abstract

AbstractThe adsorption and storage properties of the chalcogenide H2S gas by pentagonal B2C nanosheet (penta‐B2C) have been explored utilizing periodic density functional theory. The present results disclose that pristine penta‐B2C nanosheet can take up eight H2S molecules with an H2S capture capacity of 50.28 wt%. Average adsorption energy values for the 1H2S/penta‐B2C, 2H2S/penta‐B2C, 3H2S/penta‐B2C, 4H2S/penta‐B2C, and 8H2S/penta‐B2C complexes are −0.876, −0.808, −0.725, −0.721, and −0.535 eV, respectively. The band structure and the total and partial density of states analyses displayed the reduction in the band gap of the penta‐B2C nanosheet after H2S adsorption of about 13%–25%. Hirshfeld charge analysis reports the charge transfer from the H2S molecules toward the penta‐B2C sheet. As the number of the adsorbed H2S molecules increases, the amount of charge transferred increases. The molecular dynamics (MD) calculations results for the pristine penta‐B2C nanosheet and ultimate 8H2S/penta‐B2C complex confirm their thermal stability at 300 K. Based on the reported analysis, penta‐B2C nanosheet can be introduced as an investible substrate for efficient H2S capture and storage.