Reductant-free synthesis of oxygen vacancies-mediated TiO2 nanocrystals with enhanced photocatalytic NO removal performance: An experimental and DFT study

Defective Black TiO2: Effects of Annealing Atmospheres and Urea Addition on the Properties and Photocatalytic Activities

“…6 and 458.8 eV for Ti 2p1/2 and Ti 2p 3/2) of pristine TiO 2 , the peaks of Ti 2p in all black TiO 2 shifted to lower energy. A shift of Ti 2p to lower binding energy is owed to the OVs formation, which is consistent with previous studies [ 39 , 42 ]. Concerning enlarged Ti 2p3/2 peaks of all samples in Figure 3 f, the samples with urea addition (U-T-V, U-T-He, and U-T-N 2 ) show lower-energy shifts of 0.05, 0.12, and 0.04 eV, respectively, compared with the samples without urea addition (T-V, T-He, and T-N 2 ), indicating an increase in electron density around Ti atoms after urea addition.…”

“…According to the XPS spectra of O 1s (as shown in Figure 3 c), all the samples show lower-energy shifts than the O 1s located at 529.9 eV in the Ti–O linkages of TiO 2 . The conclusion of OVs formation can be obtained from the lower-energy shift of O 1s peaks compared with that of the pristine TiO 2 [ 39 ]. For the samples annealed under vacuum, both O 1s spectra showed two peaks, as shown in Figure 3 b.…”

A Review of Electrical Assisted Photocatalytic Technologies for the Treatment of Multi-Phase Pollutants

“…Results obtained from DFT aid in the design of improved thermos-catalysts for mercury oxidation to simultaneously maintain optimal performance of NO x reduction. DFT calculations have been performed to determine and compare the adsorption of O 2 and NO on the surface of TiO 2 and OVs-TiO 2 , respectively [48]. As illustrated in Figure 6a1-d2, molecules NO and O 2 are relatively difficult to be adsorbed on the surface of pristine TiO 2 , while they are easily adsorbed on the surface of OVs-TiO 2 .…”

“…Table 2. The distance between molecules NO and O 2 and the surface of TiO 2 and OVs-TiO 2 based on the DFT calculations, respectively, and their corresponding band lengths of molecules NO and O 2 adsorbed on the surface of TiO 2 and OVs-TiO 2 [48]. Additionally, the charge density difference of molecules O 2 and NO adsorbed on the surface of TiO 2 and OVs-TiO 2 are illustrated in Figure 6a2-d2, respectively.…”

Feasible Tuning of Surface OVs on (001) TiO2 for Superior Photocatalytic Nitrogen Fixation Activity

“…Figure 2d depicts the crystal structure of pristine TiO 2 with (001) top surfaces. Moreover, the percentage of the {001} facet is about 75 % (Figure S3), which significantly raise the occurrence probability of oxygen vacancies compared with conventional TiO 2 like P25 [29] resulting in the efficient tuning of surface OVs.…”