MgO Cluster Models for Capture CO2 Molecule

Zinab Ibrahim Alhony and Fathi Hassan Bawa
Additional contact information
Zinab Ibrahim Alhony: Department of Physics, Faculty of Science, University of Misurata, Libya
Fathi Hassan Bawa: Department of Physics, Faculty of Science, Misurata University, Libya

European Journal of Engineering and Technology Research, 2020, vol. 5, issue 8, 915-921

Abstract: 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.

Keywords: CO2 Capture; MgO Clusters; Adsorption Energy; DFT; HOMO; LUMO (search for similar items in EconPapers)
Date: 2020
References: Add references at CitEc
Citations:

Downloads: (external link)
https://eu-opensci.org/index.php/ejeng/article/view/61900 Abstract page (text/html)
https://eu-opensci.org/index.php/ejeng/article/download/61900/12473 Full text (application/pdf)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:epw:ejeng0:v:5:y:2020:i:8:id:61900

DOI: 10.24018/ejeng.2020.5.8.1900

Access Statistics for this article

More articles in European Journal of Engineering and Technology Research from European Open Science
Bibliographic data for series maintained by Support ().