Open AccessMgO Cluster Models for Capture CO2 Molecule
Author(s) -
Zinab Ibrahim Alhony,
Fathi Hassan Bawa
Publication year - 2020
Publication title -
european journal of engineering research and science
Language(s) - English
Resource type - Journals
ISSN - 2506-8016
DOI - 10.24018/ejers.2020.5.8.1900
Subject(s) - adsorption , cluster (spacecraft) , molecule , homo/lumo , density functional theory , atomic orbital , molecular orbital , oxide , materials science , binding energy , computational chemistry , chemistry , chemical physics , atomic physics , physics , organic chemistry , quantum mechanics , computer science , programming language , electron
The density functional theory (DFT) method was used to study the adsorption of acidic CO2 molecule on the oxide clusters (MgO)n , (n = 2, 4, 6, 8, 9 and 12). Basis sets, 6–311 G, 6–311G (d) and 6–311G (2d) were employed in order to test the effect on adsorption structures and binding energies. Both and adsorption sites have been considered. Our previous calculation DFT energies have been achieved for the (MgO)n, (CaO)n, (n = 1–4, 6, 8, 9, and 12 clusters), [WJERT, 2019, Vol.5, Issue 1, 328-341]. The present work investigates the adsorption properties (e.g., adsorption energies, geometries and HOMO and LUMO molecular orbitals) of a single CO2 molecule. The results show that the CO2 molecule / (MgO)n clusters prefer to adsorb as [Mg surf – with one acidic sites, while the interaction with surface basic sites, carbonate species consequently may occur. The HOMO and LUMO interaction between CO2 and MgO cluster models were also studied. Furthermore, such nanostructures systems can be potential candidates for practical applications of capturing CO2 from hot exhaust gases.