MgO Cluster Models for Capture CO2 Molecule


  •   Zinab Ibrahim Alhony

  •   Fathi Hassan Bawa


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


World energy balances: Overview, IEA International Energy Agency, 2019.

CO2 emissions from fuel combustion: Highlights, IEA International Energy Agency, 2018.

K. Emanuel, Weather, Climate, and Society, 3, 2011, 261-268.

Energy and climate change, IEA International Energy Agency, 2015.

Renewable information: Overview, IEA International Energy Agency, 2019.

Al-Ghussain, L., and Global warming: review on driving forces and mitigation. Environmental Progress &Sustainable Energy, 38 (1), 2019, 13-21.

Qin, Z., Q. Zhuang, and X. Zhu, “Carbon and nitrogen dynamics in bioenergy ecosystems: Potential greenhouse gas emissions and global warming intensity in the conterminous United States”, Global Change Biology Bioenergy, 7(1), 2015, 25-39.

Amao, Y., “Photoredox systems with biocatalysts for CO2 utilization”, Sustainable Energy & Fuels, 2(9), 2018, 1928-1950.

Allen, M. R. and T.F. Stocker, “Impact of delay in reducing carbon dioxide emissions”. Nature Climate Change, 4(1), 2014, 23-26.

Bawa Fathi Hassan, “Adsorption of CO2 Molecule on the (MgO)9 and (CaO)9 Nanoclusters: A Theoretical Study”, International Journal of Scientific Engineering and Technology, 4 (4), 2015, 256-259.

Brian et al, “Initial stages of CO2 adsorption on CaO: a combined experimental and Computational study”, Phys. Chem. Chem. Phys., 19, 2017, 4231-4242.

Evgeny et al, “Interactive Surface Chemistry of CO2 and NO2 on Metal Oxide Surfaces: Competition for Catalytic Adsorption Sites and Reactivity”, J. Phys. Chem. C 117, 2013, 7713-7720.

U. Burghaus, “Surface science perspective of carbon dioxide chemistry-Adsorption Kinetics and dynamics of CO2 on selected model surfaces”, Catalysis Today 148, (2009), 212–220.

H. J. Freund and M.W. Roberts, “Surface Chemistry of Carbon dioxide”, Surface Science Reports 25, (1996), 225-273.

Elly et al., “Comparative Study on Structures and Energetics of NOx, SOx, and COx Adsorption on Alkaline-Earth-Metal Oxides” J. Phys. Chem. B, 107, 2003, 7795-7802

Bawa F, “Characterization of Vibrational Modes of Neutral (MgO)n (n = 3, 4, 6, 8, 9, 12) clusters”, International Journal of Theoretical & Applied Science, 6 (1), 2014, 1-8.

Fakuda, Y., Tansbe, K. Bull. Chem. Soc. Jpn. 46, 1973, 1616-1619.

Karlsen, E. J., Nygren, M, A., Petrrsson, L. G. M., J. Phys. Chem. A, 106, 2002, 7868-75.

M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09, Revision B.01, Gaussian, Inc., Wallingford, CT, 2009.

R.W.G. Wyckoff, “Crystal Structures”, Wiley, New York, 1963.

Zinab Ibrahim Alhony and Fathi Hassan Bawa, “Ionic Radius Effect on Relative Stabilities of Alkaline Earth Oxides Clusters”, World Journal of Engineering Research Technology, 5 (1), (2019), 328-341.

Beck AD (1988), “Density-functional exchange-energy approximation with correct asymptotic behavior”, Phys Rev A 38, 3098 - 3100.

Becke AD (1993) “Density functional thermochemistry. III. The role of exact exchange”, J Chem Phys, 98, 5648-5652.

Slater JC (1974),“Quantum theory of molecules and solids”, 4, McGraw-Hill, New York.

Vosko SH, Wilk L, Nusair M (1980) “Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis”, Can J. Phys.58, 1200 - 1211.

Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ (1994), “Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields” J. Phys. Chem. 98, 11623-11627.

Lee C., Yang W. Parr, R. G. (1988), “Development of the Colle-Salvetti Correlation- energy formula into a functional of the electron Density”. Phys Rev. B 37, 785-789.

Bawa F. H., “Comparative study on the NO2 bindings to (MgO)n and (CaO)n clusters, n = 4, 6, 9: Fotmation of nitrite and nitrate”, Journal of the Chemical Society of Pakistan, 32, 2010, 319-324.

Bawa Fathi Hassan, “Adsorption of CO2 Molecule on the (MgO)9 and (CaO)9 Nanoclusters: A Theoretical Study”, International Journal of Scientific Engineering and Technology, 4 (4), 2015, 256-259.

Fathi Hassan Bawa and Zinab Ibrahim Alhony, “Study on Structures and Binding Energies of SO2 Adsorption onto (MgO)9 and (CaO)9 Custers”, The Third Symposium on Theories and Applications of Basic and Biosciences, 3, (2016), 82-89.

Pacchioni, G. Surf. Sci., 281, 1993, 207-219.

W. F. Schneider, J. Li, and K. C. Hass, J. Phys. Chem. B 105, (2001), 6972.

C. A. Downing, A. A. Sokol and C. R. A. Catlow, "The reactivity of CO2 on the MgO (100) surface", Phys. Chem. Chem. Phys., , 16, (2014), 184-195.

D.F.V.Lewis, C.Ioannides, D.V.Parke, Xenobiotica. 24, (1994), 401.

Albert Paparo, Jun Okuda, "Carbonite, the dianion of carbon dioxide and its metal complexes", Jounal of Organometallic Chemistry, 869, (2018), 270-274.

K. F. Willey, C.S, Yeh, D.I., Robbins and M. A., Duncam, Chem. Phys. Lett. 192, (1992), 179.


Download data is not yet available.


How to Cite
Alhony, Z. and Bawa, F. 2020. MgO Cluster Models for Capture CO2 Molecule. European Journal of Engineering and Technology Research. 5, 8 (Aug. 2020), 915-921. DOI: