Crystalline TiO2 Research Articles

Conductometric H2S Sensors Based on TiO2 Nanoparticles.

High-performance hydrogen sulfide (H2S) sensors are mandatory for many industrial applications. However, the development of H2S sensors still remains a challenge for researchers. In this work, we report the study of a TiO2-based conductometric sensor for H2S monitoring at low concentrations. TiO2 samples were first synthesized using the sol-gel route, annealed at different temperatures (400 and 600 °C), and thoroughly characterized to evaluate their morphological and microstructural properties. Scanning electronic microscopy, Raman scattering, X-ray diffraction, and FTIR spectroscopy have demonstrated the formation of clusters of pure anatase in the TiO2 phase. Increasing the calcination temperature to 600 °C enhanced TiO2 crystallinity and particle size (from 11 nm to 51 nm), accompanied by the transition to the rutile phase and a slight decrease in band gap (3.31 eV for 400 °C to 3.26 eV for 600 °C). Sensing tests demonstrate that TiO2 annealed at 400 °C displays good performances (sensor response Ra/Rg of ~3.3 at 2.5 ppm and fast response/recovery of 8 and 23 s, respectively) for the detection of H2S at low concentrations in air.

Effects of TiO2 Nanoparticles Synthesized via Microwave Assistance on Adsorption and Photocatalytic Degradation of Ciprofloxacin.

In this study, the optimal microwave-assisted sol-gel synthesis parameters for achieving TiO2 nanoparticles with the highest specific surface area and photocatalytic activity were determined. Titanium isopropoxide was used as a precursor to prepare the sol (colloidal solution) of TiO2. Isopropanol was used as a solvent; acetylacetone was used as a complexation moderator; and nitric acid was used as a catalyst. Four samples of titanium dioxide were synthesized from the prepared colloidal solution in a microwave reactor at a temperature of 150 °C for 30 min and at a temperature of 200 °C for 10, 20, and 30 min. The phase composition of the TiO2 samples was determined by X-ray diffraction analysis (XRD) and Fourier-transform infrared spectroscopy (FTIR). Nitrogen adsorption/desorption isotherms were used to determine the specific surface area and pore size distributions using the Brunauer-Emmett-Teller (BET) method. The band-gap energy values of the TiO2 samples were determined by diffuse reflectance spectroscopy (DRS). The distribution of Ti and O in the TiO2 samples was determined by SEM-EDS analysis. The effects of adsorption and photocatalytic activity of the prepared TiO2 samples were evaluated by the degradation of ciprofloxacin (CIP) as an emerging organic pollutant (EOP) under UV-A light (365 nm). The results of the photocatalytic activity of the synthesized TiO2 nanoparticles were compared to the benchmark Degussa P25 TiO2. Kinetic parameters of adsorption and photocatalysis were determined and analyzed. It was found that crystalline TiO2 nanoparticles with the highest specific surface area, the lowest energy band gap, and the highest photocatalytic degradation were the samples synthesized at 200 °C for 10 min. The results indicate that CIP degradation by all TiO2 samples prepared at 200 °C show a synergistic effect of adsorption and photocatalytic degradation in the removal process.

Investigate the biological activities of Lawsonia inermis extract synthesized from TiO2 doped graphene oxide nanoparticles.

Nanoparticles of titanium dioxide (TiO2) were made by reacting graphene oxide (GO) with Lawsonia inermis leaf extract. X-ray diffraction (XRD) analysis revealed crystalline TiO2 doped GO nanoparticles composed of a variety of anatase phases. Initially, UV-vis spectroscopy was performed to confirm the biogenesis of TiO2 doped GO nanoparticles (NP's). Using SEM, the research showed that the biosynthesized TiO2 nanoparticles were mostly spherical, polydispersed, and of a nanoscale size. Because of the energy dispersive X-ray spectroscopy (EDS) pattern, distinct and robust peaks of titanium (Ti) and oxygen (O) were observed, which were supportive of the formation of TiO2 nanoparticles. By using fourier transform infrared (FTIR) spectroscopy, it was demonstrated that terpenoids, flavonoids, and proteins are involved in the biosynthesis and production of TiO2 doped GO nanoparticles. 2,2-diphenylpicrylhydrazyl (DPPH) assays were conducted to evaluate the free radical scavenging activity of TiO2 doped GO nanoparticles. Additionally, the TiO2 doped GO NPs had enhanced antioxidant activity when compared with the TiO2 matrix. A series of pure TiO2 and TiO2 doped GO nanoparticles (5, 10, 50, and 100 mg/mL) solutions were investigated for their antibacterial activities. In the current study, zebrafish embryos exposed to pure TiO2 and TiO2 doped GO nanoparticles were toxic and suffered a low survival rate based on concentration. During photocatalysis, O2˙ and ˙OH radicals are rapidly produced because of the reactive species trapping experiment. It was estimated that pure TiO2 nanoparticles and those doped with GO were 80% effective in degrading methyl orange(MO) after 120 min, respectively. RESEARCH HIGHLIGHTS: The UV-vis absorption spectra showed a maximum absorbance peak at 290 nm. SEM, the pure TiO2 doped GO NPs exhibit agglomeration and spherical shape. When tested in zebrafish embryos, TiO2 NPs are toxic at high concentrations. GO nanoparticles showed better antioxidant activity. NPs exhibited concentration dependent antioxidative activity.

Crystalline as-deposited TiO 2 anatase thin films grown from TDMAT and water using thermal atomic layer deposition with in situ layer-by-layer air annealing

We report a new thermal atomic layer deposition (thermal-ALD) process including an air exposure as a third precursor to deposit crystalline TiO2 anatase thin films from tetrakis(dimethylamido)titanium(IV) (TDMAT) and water at deposition temperatures as low as 180 °C and film thicknesses as low as 10 nm. This ALD process enables TiO2-antase crystal growth during the deposition at low temperatures (< 220 °C). This additional oxidant pulse is used to fully oxidize the Ti to a 4+ state in the amorphous film, lowering the barrier to crystalline anatase formation. This new approach is informed by preliminary studies of post-deposition annealing (PDA) of thermal ALD films in both nitrogen and air atmospheres, which demonstrate the importance of having an oxidizing atmosphere to achieve the nucleation of the crystalline anatase phase. This oxidizing atmosphere is subsequently introduced into the ALD cycle as a third precursor and is shown to be more effective and efficient in promoting the crystalline transformation than even by post-deposition annealing. The crystalline anatase phase is verified by Raman spectroscopy and grazing incidence X-ray diffraction (GIXRD). The mechanism for crystallization during the TDMAT/H2O/air ALD cycle is probed by chemical state analysis via X-ray photoelectron spectroscopy (XPS). We propose that sub-oxidation in TiO2 thin films deposited by the thermal-ALD process inhibits crystallization during ALD from TDMAT/H2O chemistry. Scanning electron microscopy (SEM) is used to investigate the microstructure of these TiO2 thin films as a function of thickness (5 nm to 50 nm) and deposition temperature (180 °C to 220 °C). The reported layer-by-layer air anneal process is found to crystallize entire films in shorter total process times than thermal-ALD with ex situ post deposition annealing at identical temperatures, presumably due to the improved surface diffusion kinetics accessed during the deposition process.

Photoelectric properties of CsPbBr3 perovskite solar cells based on amorphous Nb2O5 electron transport layer

Abstract The superior air and temperature stability and the cheap production costs of the inorganic CsPbBr3 solar cell (PSC) were major concerns. For inorganic CsPbBr3 devices, TiO2 crystals (c-TiO2) are frequently used as an electronic transfer layer (ETL). However, because c-TiO2 preparation necessitates temperatures over 450°C, the flexible inorganic device CsPbBr3 cannot be used. In addition, the low mobility of electrons further limits the ability to improve device performance. On this basis, a novel amorphous Nb2O5 (a-Nb2O5) was prepared. This paper introduces a simple method of preparing inorganic planar CsPbBr3 devices by room temperature sputtering. The highest efficiency of PSC prepared with a-Nb2O5 ETL was 5.74%, which was higher than that of crystalline Nb2O5 (a-Nb2O5) or crystalline TiO2 (c-TiO2) based PSC (5.12% or 4.67%). The photovoltaic properties of CsPbBr3 PSC prepared by a-Nb2O5 ETL were improved. The causes might be attributed to the following: excellent crystallization of the films made from a-Nb2O5 and CsPbBr3, low charge recombination rate of the a-Nb2O5/CsPbBr3 interface, strong optical transmission, and appropriate operating function of a-Nb2O5. In addition, PSC CsPbBr3 based on unpackaged a-Nb2O5 has good long-term stability in the atmosphere. This work offers a fresh line of inquiry for producing extremely effective inorganic PSC.

Doping of photoactive TiO2 films by DC plasma electrolytic oxidation: Effect of transition metals

Several beneficial features maintain TiO2 in the top list of viable materials for photocatalytic purposes. However, its relatively large band-gap (3.0–3.2 eV) still hampers practical applications under sunlight. This work explores Direct Current (DC) Plasma Electrolytic Oxidation (PEO) of titanium as a fast, easily-scalable and single-step tool to synthesise doped TiO2 photoanodes with controlled morphology, crystalline structure and thickness. Zn-, Cu- and Fe-doped crystalline TiO2 films were obtained in H2SO4 aqueous solutions containing ZnSO4, CuSO4 and FeSO4 precursors, respectively. As-prepared TiO2 films showed a porous and homogeneous sponge-like surface morphology, typical of PEO-produced oxides, and a crystalline phase structure consisting of a mixture of anatase and rutile phases. The anatase content varied in the 54–100 % range and correspondingly the band-gap energy was in the 2.85–3.07 eV range. Doped oxides prepared with a low concentration of the metal precursors showed monochromatic incident-photon-to-current-efficiency (IPCE) values exceeding those obtained with pristine TiO2 by up to 24 %, best performing in the order Zn- > Cu- > Fe-doped TiO2. Photocurrent under polychromatic UV-Vis irradiation showed an analogous trend and the estimated efficiency of solar-light harvesting was in the 0.3–4 % range, with Zn- ≈ Cu- > Fe-doped TiO2. Although the superior performance of the PEO-prepared metal-doped TiO2 could not be fully confirmed by photoelectrocatalytic oxidation tests of organics, the present investigation showed the viability of DC PEO for the synthesis of metal-doped TiO2 photoanodes.

Biosynthesis of titanium dioxide nanoparticles using peel extract of Parkia speciosa for methyl orange degradation

Recent research on the biosynthesisof nanoparticles has used plant rather than other biomaterials. In this work, a simpler and environmentally friendly method for the synthesis of titanium dioxide nanoparticles using Parkia speciosa peel extract (P-TiO2 NPs) was carried out. The synthesized TiO2 was characterized by XRD, FESEM, HRTEM, SAED, FTIR, UV-DRS and Zeta analyzer. The XRD and SAED data indicated the crystalline and tetragonal anatase TiO2 phase. HR-TEM and FE-SEM analysis proved that the obtained P-TiO2 had a spherical shape with nano-sized particlesof 8.56 nm. The zeta potential data showed that P-TiO2 was a stable particle. According to the FTIR spectra, the phytochemical components contained in the peel extract were responsible for the reducing and capping agents in TiO2 formation. In addition, the P-TiO2 had photocatalytic activity and completely degraded the methyl orange dye (97.99%). This study shows that the waste of Parkia speciosa could be a potential reducing and capping agents in the synthesis of TiO2 NPs for wastewater treatment.

Influence of Li concentration on structural, morphological and electrochemical properties of anatase-TiO2 nanoparticles

Lithium-doped anatase-TiO2 nanoparticles (LixTi1-xO2 NPs, x = 0, 0.05, 0.10, 0.15 and 0.20) could be synthesized by a simple sol–gel process. X-ray diffraction (XRD) results displayed the tetragonal (space group: I41/amd) of polycrystalline TiO2 anatase phase. The spectroscopy results of Raman and FT-IR confirmed the anatase phase of TiO2 through the specific modes of metal oxides vibration in the crystalline TiO2. Surfaces micrographs by scanning electron microscope (SEM) of agglomerated LixTi1-xO2 NPs showed a spongy like morphology. Transmission electron microscope (TEM) illustrated a cuboidal shape of dispersed NPs with particle size distributed in a narrow range 5–10 nm. Bruanauer Emmett-Teller (BET) results showed the increased surface area of LixTi1−xO2 NPs with increasing Li content. LixTi1-xO2 NPs (x = 0.05–0.20) working electrodes illustrated a pseudocapacitive behavior with excellent electrochemical properties through the whole cycles of GCD test. Interestingly, Li0.1Ti0.9O2 NPs electrode illustrated a high performance in terms of maximum specific capacitance 822 F g−1 at 1.5 A g−1 in 0.5 M Li2SO4 electrolyte, with excellent capacitive retention 92.6% after 5000 cycles GCD test.

Laser-assisted chemical bath deposition of TiO2 nanoparticles for UV photodetection

Extensive research has been conducted on UV photodetectors employing titanium dioxide nanoparticles (TiO2-NPs), which exhibit numerous advantageous qualities, notably encompassing fascinating switching behaviour and strong photosensitivity. An efficient TiO2 NPs synthesis process is essential for the quality and output of photodetectors. A quick synthesis process can lead to less energy and cost consumption, sustainable production processes, increased reaction rate, and improved homogeneity of the reaction resulting high quality films with low impurities. In this study, we exhibited a simple and quick laser-assisted chemical bath deposition (LACBD) method to synthesize high crystalline TiO2 nanoparticles for UV detection. The TiO2-NPs were synthesized by irradiating the tiny area between aluminium (Al) electrodes submerged in TiO2 precursor (in situ chemical bath) with a blue laser of wavelength (460 nm), power (1 W), and deposition duration (25 minutes). UV photodetector built from TiO2-NPs with (Al/TiO2-NPs/Al)/Glass architecture was examined, and our findings proved that TiO2 synthesized by LACBD has potential UV sensing and detecting properties. TiO2-NPs were examined by FESEM, EDX, and XRD. Measurements of current-voltage, I-V and current-time, I-T were employed to analyze the (Al/TiO2-NPs/Al)/Glass UV photodetector performance. Based on the results, it proved that the synthesis method of TiO2-NPs by LACBD is a promising and viable route, resulting in satisfactory reaction yield and low contamination. The responsivity, specific detectivity, and external quantum efficiency could reach as high as 1.36e-1 A/W, 2.87e+7 Jones and 46.1 % respectively at −5 V bias voltage.

Oxidation of Molybdenum-Based Single-Metallic/bimetallic Carbide MXenes in Aqueous Suspensions: Mechanistic Insights.

Molybdenum carbide MXenes have garnered considerable attention in electronics, energy storage, and catalysis. However, they are prone to oxidative degradation, but the associated mechanisms have not been systematically explored. Therefore, the oxidation mechanisms of Mo-based single-metallic/bimetallic carbide MXenes including Mo2CTx, Mo2TiC2Tx, and Mo2Ti2C3Tx in aqueous suspensions were investigated for the first time in this study. Similar to Ti3C2Tx MXene, Mo-based MXenes were found to undergo oxidative degradation in their aqueous dispersions, leading to the disruption of their crystal structure and subsequent loss of optical and electronic properties. Notably, the Mo2CTx MXene deviated from this typical oxidation behavior as it produced an amorphous product with Mo ions instead of highly crystalline Mo-oxides during oxidation. Similarly, the Mo2TiC2Tx and Mo2Ti2C3Tx MXenes did not yield crystalline Mo-oxides; instead, they produced highly crystalline anatase TiO2 and a Mo-ion-containing amorphous product simultaneously. Furthermore, high-temperature annealing of the oxidized Mo2CTx MXene powder at 800 °C transformed the amorphous Mo-containing product into highly crystalline MoO2 crystals. These findings highlight the unconventional oxidation behavior of Mo-based MXenes, which suggests that the formation of crystalline Mo-based oxides requires a higher activation energy during oxidation than that of TiO2. The unique oxidative pathway reported herein can help elucidate the oxidation mechanisms of Mo-based MXene dispersions and their products. The insights from this study can pave the way for fundamental studies in academia as well as broaden the applications of Mo-based MXenes in various industries.

Mechanical activation and silver supplementation as determinants of the antibacterial activity of titanium dioxide nanoparticles

Metals and metal oxides have subpar antibacterial activities compared to those of small-molecule antibiotics, yet there are hopes that with proper compositional and structural adjustments this gap might be bridged. In this study, titanium dioxide (TiO2) nanoparticles were mechanically activated and combined with particulate silver through simple reduction process elicited by UV irradiation and assisted with the ultrasound. The resulting powders in various combinations (Ag vs. no Ag, activated vs. non-activated) were characterized using a range of experimental techniques and assessed for their antibacterial activities. The preparation procedure presented in this work prevails over the disadvantages of many chemical routes, most critically by avoiding the use of toxic substances. The mechanical activation did not reduce the particle size or crystallinity of TiO2 nor did it consistently alter the bandgap, yet it enabled the doubling of the amount of silver incorporable into the material. Further, while both mechanical activation and the addition of silver in the amount not exceeding 0.5 wt% produced barely detectable structural changes in the material, they both augmented its antibacterial activity. The precursor TiO2 powder produced no inhibition zone against any of the four bacterial species tested, while the mechanical activation of TiO2 led to the formation of distinct inhibition zones against each of the four bacterial species tested. The addition of silver to activated TiO2 further widened the inhibition zones and it also imparted the antibacterial activity to non-activated TiO2. The boost in the antibacterial activity achieved by the short mechanical activation was of a similar magnitude as the boost obtained after the addition of silver. The antibacterial activity was not different for different species when no silver was added to the system. However, with the addition of silver, species selectivity was obtained, as the composites were more effective against the two Gram-negative species (Escherichia coli and Klebsiella pneumoniae) than against the two Gram-positive ones (Staphylococcus aureus and Bacillus subtilis). The antibacterial activity increased with the addition of silver in the broth assay, but it was mediocre compared to that detected in the agar assay, attesting to the poor dispersability of the powders and their best performance when the bacterial cells migrate to the composite surface than vice versa. The findings of this study give hope that with appropriate microstructural or compositional alterations, the antibacterial activity of metal oxide powders and inorganic materials in general can be made comparable to that of small-molecule antibiotics.

Effect of Interaction between Pt and Different Crystalline Phases of TiO2 on Benzene Oxidation

To evaluate the effects of different TiO2 crystalline phases on the catalytic oxidation performance of benzene on Pt-loaded TiO2 catalysts, physicochemical examinations were conducted using several spectroscopic and analytical techniques. Obvious effects on the valence state and morphology of Pt were exhibited by different crystalline phases. The rutile phase favored the formation of specific Pt(111) crystal faces, which enhanced the amount of surface-active oxygen species. Moreover, the àPt-O-Ti species was formed between Pt4+ and Ti at the edge of the Pt nanoparticles, promoting both electron flow and the transfer of reactive oxygen species, thus accounting for catalytic activity.

Catalytic oxidation of formaldehyde by MnOx-decorated anatase TiO2{001}: Investigation of the effect of calcination temperature on catalytic activity and reaction mechanism

The removal of indoor formaldehyde (HCHO) is crucial for human health. The design of highly catalytically active nonprecious metal catalysts has major challenges, and the use of transition metal element modification to improve the catalytic performance is an effective strategy. In this study, the active component Mn was loaded on highly active crystalline anatase TiO2{001}, and the effect of the calcination temperature on the catalytic activity was investigated. The important influence of temperature on the catalyst valence distribution, surface active oxygen species, and content was thoroughly determined by characterization techniques, such as XPS, H2-TPR, and O2-TPD. The catalytic reaction process was further analyzed by in situ infrared technology to determine the reaction intermediates and to clarify the catalyst reaction poisoning mechanism; additionally, a reasonable HCHO catalytic reaction pathway was proposed with the combination of density function theory calculations. In addition, oxygen defects on the catalyst surface were determined by EPR, and based on theoretical calculations, the oxygen defects could further reduce the reaction energy barrier through the Langmuir-Hinshelwood mechanism. By exposing specific crystal surfaces and increasing the number of oxygen defects, the catalytic activity could be effectively improved; based on these results, our study provides a concept for the subsequent development of nonprecious metal catalysts.

Unravelling the effect of Ti3+/Ti4+ active sites dynamic on reaction pathways in direct gas-solid-phase CO2 photoreduction

Converting CO2 to CH4 by solar-powered catalysis involves complex steps that produce a range of by-products. Therefore, designing efficient heterostructures for a particular chemical synthesis is challenging. The optimisation of photocatalyst surfaces can achieve the desired CO2 photoreduction pathway. Herein, we developed TiO2/CdSe nanocrystals with both amorphous and crystalline TiO2 surfaces. In situ EXAFS analysis revealed that the amorphous surface contains abundant active Ti3+ sites, while the crystalline surface is limited. Moreover, the amorphous surface of TiO2/CdSe exhibits self-regenerating Ti3+ active sites, which enable a novel CH4 cycle. Density functional theory calculation showed that an amorphous structure enhances electron transfer and localisation to Ti3+, favouring CO2 adsorption. In situ DRIFTS analysis showed different CO2 to CH4 pathways on both surfaces. These results show the potential for enhanced photocatalytic CO2 reduction through surface engineering, which has far-reaching implications for sustainable energy conversion.

Agro-waste mediate to synthesize the solar light active titanium dioxide nanoparticles with enhanced efficacy of pollutant removal

In this research work, Titanium dioxide (TiO2) nanoparticles were prepared from green waste by Wet Chemical method. Titanium tetraisopropoxide (TTIP) precursor is converted to TiO2 nanoparticles by using the Musa-paradisiaca L. (Banana crop) pseudo stem extract as a capping agent. The non-dopant, anatase phase crystalline TiO2 nanoparticles were synthesized and characterized by using analytical techniques like TEM, HR-TEM, SAED, BET, FTIR, SEM, EDX, XRD, XPS, DRS, UV-Visible spectrophotometer and Zeta Potential. The green synthesized TiO2 nanoparticles with band gap energy 2.95 eV were used as a photocatalyst for the degradation of Indigo Carmine (IC) dye under solar radiation with an intensity of 1200*100 lux. Optimization process was carried out for three factors such as catalyst dosage, pH and concentration of the dye solution at constant time. TiO2 nanoparticles photocatalyst showed 99% degradation efficiency in 30 minutes (min) for the IC dye under optimum condition. This experimental work was confirmed by comparing with the theoretical results obtained from Response Surface Methodology (RSM). The RSM of the quadratic model produces a theoretical layout for the optimization process and provides the Analysis of Variance (ANOVA) data which evaluate the importance of each experimental factor. The RSM results are well matched with the R2 value obtained from the experimental method. The biogenic TiO2 nanoparticles had greater efficacy in the degradation of IC dye for five cycles of reaction.

Evaluation of weathering resistance of cross-laminated timber blocks surface-treated with TiO2 nanoparticles by liquid-precursor flame spray pyrolysis

Wood is a versatile and renewable resource utilized in a wide range of applications, including tools, furniture, construction, and advanced engineering structures. However, certain inherent properties of wood, such as moisture and ultraviolet (UV) degradation, impose limitations on its long-term durability and dimensional stability for outdoor applications. This research investigates the weathering durability of cross-laminated timber (CLT) blocks surface-treated with titanium dioxide (TiO2) nanoparticles synthesized via liquid-precursor flame spray pyrolysis (FSP), directly deposited onto the surface of CLT blocks, and thereby resulting in a porous TiO2 coating. This coating endows the CLT surface with superhydrophobic properties evidenced by a water contact angle of ≥150°. Results from scanning electron microscopy and X-ray diffraction show the coating to be comprised of crystalline, sub-100 nm individual and aggregated TiO2 particles with significant porosity. Even after an 8-week accelerated weathering test, a portion of the crystalline TiO2 particles remains on the CLT surface. The TiO2-treated CLT demonstrates enhanced resistance to discoloration and gloss change over 8-weeks of accelerated weathering conditions, which are evidenced by a total color difference (ΔE) that is 3–4 times lower than that of the untreated CLT in the initial two weeks, and 58% lower after 8 weeks of weathering. Furthermore, the TiO2-treated CLT exhibits fewer weathering defects, such as splits and cracks, than the untreated CLT. The enhanced weathering durability of the TiO2-treated CLT is attributed to reduced lignin degradation, which is supported by the Fourier-transform infrared spectroscopy analysis. The findings of this study suggest that the TiO2 coating by FSP offers a viable and cost-effective method for modifying engineered wood products for improving hydrophobicity and protecting against the deteriorating effects of UV irradiation and moisture exposure.

Computational and experimental investigation of the structure, morphology, optical and electrical properties of TiO2 and caffeine adsorbed TiO2 in methyl ammonium lead iodide

Effects of caffeine and titanium dioxide (TiO2) in methylammonium lead iodide (MAPbI3/CH3NH3PbI3) as a photon absorber are studied. XRD showed high crystallinity of TiO2:Caffeine:MAPbI3 with larger crystallite size of ∼3.9 nm compared to TiO2:MAPbI3 with ∼3.6 nm. Large grain size of ∼550 µm was obtained for TiO2:Caffeine:MAPbI3 compared to ∼256 µm of TiO2:MAPbI3. Rod-like structures were observed though TiO2:Caffeine:MAPbI3 morphology and was smoother compared to TiO2:MAPbI3. Reduced bandgap energy of ∼2.3 eV was observed from TiO2:Caffeine:MAPbI3 and PL quenching indicated the possibility of reduction of the electron-hole recombination. TiO2:Caffeine:MAPbI3 showed better electrical conductivity compared to TiO2:MAPbI3. Density functional theory calculations showed increased charge transfer/redistribution which accounts for the slight enhanced electrical conductivity for TiO2:Caffeine:MAPbI3. The density of state calculations suggests the formation of unoccupied states and O 2p, Ti 3p, N 2p and C 2p as major contributors to the electronic and electrical properties of TiO2:Caffeine.

Charge-Optimized Electrostatic Interaction Atom-Centered Neural Network Algorithm.

Machine-learning algorithms have been proposed to capture electrostatic interactions by using effective partial charges. These algorithms often rely on a pretrained model for partial charge prediction using density functional theory-calculated partial charges as references, which introduces complexity to the force field model. The accuracy of the trained model also depends on the reliability of charge partition methods, which can be dependent on the specific system and methodology employed. In this study, we propose an atom-centered neural network (ANN) algorithm that eliminates the need for reference charges. Our algorithm requires only a single NN model for each element to obtain both atomic energy and charges. These atomic charges are then employed to compute electrostatic energies using the Ewald summation algorithm. Subsequently, the force field model is trained on total energy and forces, with the inclusion of electrostatic energy. To evaluate the performance of our algorithm, we conducted tests on three benchmark systems, including a Ge slab with an O adatom system, a TiO2 crystalline system, and a Pd-O nanoparticle system. Our results demonstrate reasonably accurate predictions of partial charges and electrostatic interactions. This algorithm provides a self-consistent charge prediction strategy and possibilities for robust and reliable modeling of electrostatic interactions in machine-learning potentials.

Anodic Oxidation of 3D Printed Ti6Al4V Scaffold Surfaces: In Vitro Studies

This study focuses on the surface modification of Ti6Al4V scaffolds produced through additive manufacturing using the Powder-Bed Fusion Electron-Beam Melting (PBF-EB) technique. From our perspective, this technique has the potential to enhance implant osseointegration, involving the growth of a layer of titanium dioxide nanotubes (TiO2) on surfaces through anodic oxidation. Scaffolds with anodized surfaces were characterized, and the formation of a nanoporous and crystalline TiO2 layer was confirmed. The analysis of cell morphology revealed that cells adhered to the anodized surfaces through their filopodia, which led to proliferation during the initial hours. However, it was observed that the adhesion of Saos-2 cells was lower on anodized scaffolds compared to both built and chemically polished scaffolds throughout the cell culture period. The results obtained here suggest that while anodic oxidation is effective in achieving a nanoporous surface, cell adhesion and interaction were affected by the weak adhesion of cell filopodia to the surface. Thus, combining surface treatment techniques to create micro- and nanopores may be an effective alternative for achieving a favorable cellular response when the objective is to enhance the performance of porous titanium scaffolds in the short term.

Photocatalytically active Ag-doped TiO2 coatings developed by plasma electrolytic oxidation in the presence of colloidal Ag nanoparticles

The plasma electrolytic oxidation process of Ti foil in the presence of a colloidal solution of Ag nanoparticles was used for the synthesis of exceptionally photocatalytically active Ag-doped TiO2 coatings. UV–Vis absorption spectroscopy was applied to follow the changes in the surface plasmon resonance band of the Ag nanoparticles as a function of the Ag:PO43− ratio in a phosphate-based electrolyte solution. Transmission electron microscopy revealed the size of the Ag nanoparticles in the range of 3–12 nm. The XRD patterns of the Ag-doped TiO2 coatings confirmed the crystalline anatase TiO2 phase regardless of the dopant concentration and without metallic Ag or crystalline Ag oxide forms. The typical porous morphology of the Ag–TiO2 coatings was observed by scanning electron microscopy. A significantly improved photocatalytic activity of the Ag–TiO2 coatings in the degradation process of the insecticide lindane (gamma isomer of benzene hexachloride) and test molecule methyl orange compared to pure TiO2 was determined using the GC technique. The degradation efficiency of Ag-doped TiO2 coatings is higher for lindane than for methyl orange.