Density functional theory (DFT) analysis of the effect of oxygen vacancies in TiO₂ for the binding of oxides

Abstract Challenges in the environment, particularly the rise in atmospheric pollution, entail the development of new methods to assist in sustainable development. Earlier studies have proven that oxygen vacancies (OVs) occur as the most prevalent defect in transition metal oxides, which play an essential role in gaseous pollutant degradation. Titanium dioxide (TiO 2 ), a naturally occurring semiconductor, is widely employed in pollutant removal. It is significant to examine the effects of oxygen vacancies on the adsorption characteristics of surfaces since O deficiencies are common on metal oxide surfaces. To date, earlier studies have centred on the reaction mechanism of TiO 2 , leaving the observation of OVs largely unexplored. The purpose of this study was to measure the effects of OV in TiO 2 on the binding of oxides. In this case, the CP2K software performed DFT calculations to determine the effect of OVs on the overall binding of oxides and identify the TiO 2 energy correlated with computational analysis. As a result, having OVs in the anatase TiO 2 structure decreased the formation energy, thereby increasing its adsorption affinity for oxide binding. Therefore, it is significant to study the OVs in TiO 2 and to further modify TiO 2 to improve oxide binding for the removal of pollutants.