Oxygen deficiency (O-vacancy) contributes to the photoefficiency of TiO2 semiconductors by generating electron rich active sites. In this paper, the dispersion of O-vacancies in both bulk and surface of anatase and rutile phases was computationally investigated. The results showed that the O-vacancies dispersed in single- and double-cluster forms in the anatase and rutile phases, respectively, in both bulk and surface. The distribution of the O-vacancies was (roughly) homogeneous in anatase, and heterogenous in rutile bulk. The O-vacancy formation energy, width of defect band, and charge distribution indicated the overlap of the defect states in the rutile phase and thus eased the formation of clusters. Removal of the first and the second oxygen atoms from the rutile surface took less energy than the anatase one, which resulted in a higher deficiency concentration on the rutile surface. However, these deficiencies formed one active site per unit cell of rutile. On the other hand, the first O-vacancy formed on the surface and the second one formed in the subsurface of anatase (per unit cell). Supported by previous studies, we argue that this distribution of O-vacancies in anatase (surface and subsurface) could potentially create more active sites on its surface.
Direct CO dissociation is seen the main path of the first step in the Fischer-Tropsch Synthesis (FTS) on the reactive iron surfaces. Cu/Fe alloy film is addressed with various applications over face-centered-cubic (fcc)-Cu and body-centered-cubic (bcc)-Fe in the FTS, i.e. preventing iron carbide formation (through direct CO dissociation) by moderating the surface reactivity and facilitating the reduction of iron surfaces, respectively. In this study by density functional theory, the stable configurations of CO molecule on various Cu/Fe alloys over fcc-Cu(100) and bcc-Fe(100) surfaces with different CO coverage (25% and 50%) have been evaluated. Our results showed that the ensemble effect plays a fundamental role to CO adsorption energy on the surface alloys over bcc-Fe(100); on the other hand, the ligand effect determines the CO stability on the fcc-Cu(100) surface alloys. CO dissociation barrier was also calculated on the surface alloys that showed although the CO dissociation process is thermodynamically possible on the more reactive surface alloys, but according to their high barrier, CO dissociation does not occur directly on these surfaces.
TiO2-based photocatalysts are seen as the most common agents for the photodegradation of bacteria. In this study, AgCl/TiO2, hydroxyapatite(Hp)/AgCl/TiO2, AgI/TiO2, and Hp/AgI/TiO2 were prepared by the deposition-precipitation method on P25 TiO2 nanoparticles and were characterized by XRD, SEM, FT-IR, EDX and BET methods. The prepared composites showed high efficiency for the inactivation of Escherichia coli (E. coli) bacteria under visible light and in dark media with different catalyst amounts of 12 and 24 mg, respectively. In less than 30 min, AgI/TiO2, prepared by the combination of cationic surfactant and PVPI2, disinfected 1 × 10(7) colony-forming units of E. coli completely. However, AgCl/TiO2 was not stable under the same conditions. Hp was added to AgCl/TiO2 and AgI/TiO2 to extend the antibacterial effect to dark media. Hp/AgCl/TiO2 showed desirable disinfection capabilities under visible light irradiations that function in less than 30 min. During the time interval when the inactivation was complete, the photocatalytic activity of Hp/AgCl/TiO2 under visible light was maintained effectively without the destruction of AgCl. Hp/AgCl/TiO2 and Hp/AgI/TiO2 were found to prevent bacteria from growing during 3 h in the dark. The antibacterial properties of Hp composites in dark environments are mainly due to the strong linkage between Hp and the cell wall which limits the nourishment of bacteria, while under visible light, in addition to the photocatalytic process, the sense-shoot phenomena and the adsorption effects can be accepted.
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