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

The 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 1H(2)S/penta-B2C, 2H(2)S/penta-B2C, 3H(2)S/penta-B2C, 4H(2)S/penta-B2C, and 8H(2)S/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 8H(2)S/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.

Automated summary

The adsorption and storage properties of H2S gas by pentagonal B2C nanosheet (penta-B2C) were investigated using periodic density functional theory. The pristine penta-B2C nanosheet can adsorb up to eight H2S molecules with a capture capacity of 50.28 wt%. The band gap of the penta-B2C nanosheet is reduced by 13%-25% after H2S adsorption. Molecular dynamics calculations confirm the thermal stability of the penta-B2C nanosheet and the 8H(2)S/penta-B2C complex at 300 K. Based on the analysis, penta-B2C nanosheet can be considered as a promising substrate for efficient H2S capture and storage.