First-principles study of the effects of Vo on the magnetic and photocatalytic properties of bilayer anatase TiO2(001): C/N/S

Abstract

In this study, we investigated the effect of Vo on the magnetic and photocatalytic properties of bilayer anatase TiO2 (001): C/N/S using first principles within the density functional theory framework. Through research, it has been discovered that the stability and electronic structure of oxygen vacancies can vary depending on their positions, ultimately resulting in diverse photocatalytic performances. When the distance between N and Vo is relatively close, bilayer TiO2(001) system exhibited a relatively low formation energy under Ti-rich conditions, a high cohesive energy, and no virtual frequency formed in the phonon spectrum. Thus, it has good stability. The bilayer Ti24O46N (001) system displayed the most evident red shift in the absorption spectrum, the largest electric dipole moment, the smallest work function, relatively high carrier activity, a notable difference in mobility between electrons and holes, reduced recombination of electrons and holes, an extended carrier lifetime, and superior oxidation reaction capability. Consequently, the bilayer Ti24O46N (001) surface system emerged as the most suitable catalyst for the photo-degradation of water to produce oxygen.