Preliminary Investigation on the Screening of Selected Metallic Oxides, M2O3 (M = Fe, La, and Gd) for the Capture of Carbon Monoxide Using a Computational Approach

In our present-day, climate change is often being viewed as a critical challenge that has ever been faced, which has long been traced to be associated with the accelerating processes of anthropogenic greenhouse gas emissions, which carbon monoxide forms are a significant component of it. The pressing global challenge has motivated this study into the evaluation of selected metallic oxides, M₂O₃ (M = La, Fe, and Gd) such as La₂O₃, Fe₂O₃, and Gd₂O₃ for the capture of carbon monoxide from our environment as a way of identifying a feasible material that would best aid the capture of this GHG emitted daily in our surroundings whose the intense effects have already been felt in the form of the extremely violent weather events reported globally. The metallic oxide adsorption strength was evaluated, and the adsorption sites’ Lewis acidity of metallic oxides’ clusters were investigated via the use of ammonia as a basic molecular probe. In general, a molecular modeling approach was employed in the study with a Spartan molecular modeler's aid. Results from the study reveal that the active site acidity has a direct variation with the adsorption strength. Moreover, the study indicates that the various clusters' metal site was generally more acidic than oxygen sites. Moreover, the Fe₂O₃ showed a higher acidity and better adsorption strength for CO than the other metallic oxides studied. Thus, in CO adsorption processes, the use of Fe₂O₃ would be more favorable based on the findings from this study.

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