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