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

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.