Abstract:
In this study, adsorptions of diatomic (H₂, N₂, O₂, CO, NO), triatomic (CO₂, N₂O, NO₂, H₂O, SO₂) and tetratomic (NH3) gases on the BeO sodalite−like cage (Be₁₂O₁₂) were studied using the DFT/B3LYP/6−31+G(d,p) method. Nitrogen dioxide adsorption by pointing its nitrogen atom toward Be atom of the BeOSL cluster was found to be the most favorable process. The adsorption energy for nitrogen dioxide is −39.54 kcal/mol which is much stronger than other studied gases. Changes of energy gaps of adsorption structures of NO₂ (ΔEg= −71.77%) and O2 (ΔEg=−32.85%) on the BeOSL compared with clean BeOSL may suggest that the BeOSL cluster can be used as the sensing material for NO₂ and O₂. As a test of the BeOSL as catalyst for CO reacting with N₂O to afford CO₂ and N₂ non−toxic gases, its activation energy of 46.14 kcal/mol was obtained and its mechanism was proposed.
