Mg₁₂O₁₂ and Be₁₂O₁₂ Nanocages as Sorbents and Sensors for H₂S and SO₂ Gases: A Theoretical Approach.

ABSTRACT: Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H₂S as well SO₂ gaseous molecules at the surfaces of Be₁₂O₁₂ and Mg₁₂O₁₂ nano-cages. The results show that a Mg₁₂O₁₂ nano-cage is a better sorbent than a Be₁₂O₁₂ nano-cage for the considered gases. Moreover, the ability of SO₂ gas to be adsorbed is higher than that of H₂S gas. The HOMO-LUMO gap (E_g) of Be₁₂O₁₂ nano-cage is more sensitive to SO₂ than H₂S adsorption, while the E_g value of Mg₁₂O₁₂ nano-cage reveals higher sensitivity to H₂S tha

SUBMITTER: Badran HM 

PROVIDER: S-EPMC9143161 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature