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.
Highlights
Considering as one of the world's consumable carbon sources, fossil fuels, including oil, coal and natural gas, are still the main resources consumed today
The present work, we report density functional theory calculations (B3LYP) that probe the relationship between cluster size and the adsorption energies E of CO2 molecule on the (MgO)n, (n = 2, 4, 6, 8, 9, 12 ) cluster models, as well as devoted to High occupied molecular orbital (HOMO) and LUMO orbitals, while a subsequent study will address the effect of electron transfer at metal oxide surfaces; NO2 adsorption on MgO and CaO clusters
When CO2 interacts with a metal oxide surface, a charge transfer from a surface anion, O2− to the CO2 forming energetically surface carbonate species, the interaction is HOMO and LUMO energy gap [31]
Summary
Considering as one of the world's consumable carbon sources, fossil fuels, including oil, coal and natural gas, are still the main resources consumed today. CO2 emissions from the combustion of these fossil fuels are causing serious environmental issues. The massive emissions of CO2 have resulted in a significant increase in the average temperature of the Earth over the last 200 years, a trend that still continues today [2]. Various abnormal changes in the climate are an indication that the world is facing a global warming issue [3, 4]. It is important to mention that, even though the demand for all fuels increased in 2019, the growth of demand was strong for renewable energy sources. After "Paris agreement 2016", the use of renewable energy increased by 14% in 2018, indicating that the energy production sector focus on renewable energy technologies [5]
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