Adsorption of CO2 Molecule on the (MgO)9 and (CaO)9 Nanoclusters

The last of the current studies is the reaction of CO2 to carbonate (CO32 -) in MgO and CaO shells. Furthermore, an attempt is made to characterize the proposed CO2/(MgO) 9 adsorption by calculating its vibrational frequency and comparing it with experiments. Subsequent studies addressed SO2 adsorption on cluster models (MgO) 9 and (CaO) 9 . We investigate the list ordering of CO2 in (MgO) 9 and (CaO) 9 cluster models using viscosity function model simulations. This result indicates that CO adsorption as a refuge for MgO and CaO leads to the lateral conformation of carbonate CO32. Small differences in wrist stability between CO2 patches and facial O2 points have been found to be very similar. The estimated adsorption forces are 1.47 eV and 1.52 eV for (MgO) 9 and (CaO) 9 clusters, respectively. Avidity similarities are clustered with respect to cluster electropositivity. The CO2 oscillation frequencies adsorbed on the (MgO)9 surface are calculated and compared with experiments. We conclude that, in the absence of the Madelung possibility, as in the case of clusters, the pristine Lewis-Dunn O2-type spots exhibit similar intensities independently of different alkaline-earth cations.

Author(s) Details:

Fathi Hassan Bawa,
Department of Physics, Faculty of Science, Misurata University, P.O.Box 2880, Misurata, Libya.

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Keywords: Density functional theory, catalysis, (MgO)9, (CaO)9, CO2 molecule, surface of carbonate, vibrational frequency

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