Research Article

Computational Study of CO Adsorption Potential of MgO, SiO2, Al2O3, and Y2O3 Using a Semiempirical Quantum Calculation Method

Oyegoke Ademola1*, Oyegoke Toyese2, Jacob John Olusanya2
1 Chemistry Department, Federal University of Technology Minna, Niger State. Nigeria.
2 Chemical Engineering Department, Ahmadu Bello University Zaria, Kaduna State. Nigeria.
* Corresponding author: OyegokeToyese@gmail.com
Published: Dec, 2021
Pages: 52-57

Abstract

Air pollution has been a vital subject attracting experts' attention towards the search for ways in which the pollution can  better be controlled and minimized to avert the ongoing global warming and climatic changes experienced globally due to  the release of poisonous gas regularly release to our environment. The bulk of the discharged gases are traced to the use of  fossil fuel and the burning of biomass, which pollutes our environment by the emission of carbon monoxide (CO) to the  atmosphere, which has been said to be a dangerous air pollutant with adverse effects on man and its environment. As a  way for devising a solution for the better management of air pollution, this study computationally screened and evaluated  the CO adsorption potential of different selected metallic oxides, MgO, SiO2, Al2O3, and Y2O3 which could be used as an  active agent for CO capture and sensation as an adsorbent with the aid of a molecular modeling application called Spartan.  The Lewis acidity of the cluster’s adsorption sites was equally evaluated using ammonia as a basic molecular probe. Find ings from the study reveal that the site acidity has a direct relation to adsorption strength. The study indicates that the met al site of the various clusters was generally more acidic compared to oxygen sites. Moreover, the MgO was of higher acid ity, lesser stability, and better adsorption potential for CO than the other metal oxides. Thus, MgO would be more promis ing for CO adsorption based on the findings from this study.

Keywords

Adsorption Pollution Carbon Capture Adsorbent Binding Energy Lewis Acidity

References

  1. Amirali A. and Jaber J. S., (2017). Theoretical investigation of the adsorption behaviors of CO and CO2 molecules on the nitrogen-doped TiO2 anatase nanoparticles: Insights from DFT computations, Journal of Theoretical and Computational Chemistry, 16: 1750005-1.
  2. Arsalan M.G. and Mashhood A.K. (2011), Environmental Pollution: Its Effects On Life And Its Remedies, Journal of Arts, Science & Commerce, 2 (2229-4686):278-279.
  3. Bendjeddou A., Abbaz T., Gouasmia A.K., and Villemin D. (2016). Molecular structure, HOMO-LUMO, MEP, and Fukui Functional Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations, International Research Journal of Pure & Applied Chemistry, 12 (1):1-9.
  4. DosVesa H., (2016). Computational Chemistry Lecture. Retrieved from http://www.helsinki.fi/kemia/fysikaalinen/opetus/ Accessed on 3 November 2016.
  5. Elena A.U., Oleg L.S., and Alexander Y. U. (2012). Theoretical study of aluminum oxide interaction with CO, Pacific Science Journal, 14(3):308-312.
  6. Frank J. (2007). Introduction to Computational Chemistry. Second edition, John Wiley and Sons Ltd.
  7. Gan S., Ding YD, Zhu X., and Liao Q. (2015). Carbon dioxide adsorption characteristics of synthesized MgO with various porous structures achieved by varying calcination temperature. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 470: 39-45.
  8. Hussein F.H., (2013) Environmental Chemistry is the Importance of Chemistry to the Environment, Arabian Journal of Chemistry, 7(1): 1-4.
  9. Javad B., Mohammad K., Zargham B., and Ali A., (2011). Computational study of CO and NO adsorption on magnesium oxide nanotubes. Physical E, 44: 546 - 549.
  10. Kan, H. (2009). Environment and health in china; challenges and opportunities, Environment health perspectives, 117 (12): A530-A531.
  11. Kayode S.J. and Kamson F. (2013) Air Pollution by Carbon Monoxide (CO) Poisonous Gas in Lagos Area Southwestern Nigeria, Journal of Atmospheric and Climate Sciences, 3: 510 - 514.
  12. Liang H., Haoliang W., Jingxin C., Lingli T., and Jijun Z. (2012). Lowest-energy structures of (MgO)n (n = 2-7) clusters from a topological method and first-principles calculations. Computational Materials Science, 36:171-175.
  13. Liu, C. (2017). Theory of acidity and reactivity in zeolite catalysis, Eindhoven: Technische Universiteit Eindhoven, pp. 40-45.
  14. Lu W.C., Wang, V. Nguyen, Michael S., and Mark S. G. (2003). Structures and Fragmentations of Small Silicon Oxide Clusters by ab Initio Calculations, Journal of Physical Chemistry, 107(36): 6936-6943.
  15. Mahdi R.S., and Sahar Y., (2015). Theoretical study of adsorption of CO gas on pristine and AsGa-doped (4, 4) armchair models of BPNTs. Computational Condensed Matter, 2: 21-29.
  16. Ming-Lei Y., Yi-An Z., Chen F., Zhi-JunSui, DeChen, and Xing-Gui Z. (2010). Density Functional Study of the Chemisorption of C1, C2, and C3 intermediates in propane dissociation on Pt(III), Journal of Molecular Catalysis Chemical, 321(43): 42-49.
  17. Oyegoke A., Jacob J.O., and Oyegoke T. (2020). Computational Screening of Selected Metallic Oxides for Carbon Monoxide Capture in Our Environment, International e-Conference on "Sustainability Challenges & Transforming Opportunities: Amidst Covid19" held at SSKG College Prayajrag India.
  18. Oyegoke T., Dabai F.N., Uzairu A., and Jibril B.Y. (2018). Insight from the study of acidity and reactivity of cr2o3 catalyst in propane dehydrogenation: a computational approach, Bayero Journal of Pure and Applied Sciences, 11(1): 178 - 184.
  19. Raymond, C. (2010). Chemistry, McGraw-Hill,10th Edition, pp. 241.
  20. Reed Z. D. and M. A. Duncan (2008). Photodissociation of Yttrium and Lanthanum Oxide Cluster Cations, The Journal of Physical Chemistry, 112(5359): 5354-5362.
  21. Sagar M.G., Niharika S.B., and Anuja A.M. (2017). Adsorption and its Isotherm – Theory, International Journal of Engineering Research, 6(6): 312 - 316.
  22. Warren, J (2003). A Guide to Molecular Mechanics and Quantum Chemical Calculations, Irvine, CA: Wavefunction.
  23. Yu-Jue D., Zhen H.L., and Kang-Nian F. (2013). A theoretical investigation on the influence of anatase support and vanadia dispersion on the oxidative dehydrogenation of propane to propene, Journal of Molecular Catalysis Chemical, 379 (123): 122-138.
  24. Yuliusman A., Hanafi A., and Nafisah A.R. (2020, May). Adsorption of carbon monoxide and hydrocarbon components in motor vehicle exhaust emission using magnesium oxide loaded on durian peel activated carbon. In AIP Conference Proceedings (Vol. 2230, No. 1, p. 030021). AIP Publishing LLC.
How to Cite

Ademola, O., Toyese, O., & Olusanya, J. J. (2021). Computational Study of CO Adsorption Potential of MgO, SiO2, Al2O3, and Y2O3 Using a Semiempirical Quantum Calculation Method. Nigerian Journal of Materials Science and Engineering, 11(2), 52-57.

O. Ademola, O. Toyese, and J. J. Olusanya, "Computational Study of CO Adsorption Potential of MgO, SiO2, Al2O3, and Y2O3 Using a Semiempirical Quantum Calculation Method," Nigerian Journal of Materials Science and Engineering, vol. 11, no. 2, pp. 52-57, December 2021.

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