White TiO2 Research Articles

Ensuring Photocatalyst Properties on Cellulosic Fabric by Using Citric Acid Modified with TiO2 Degussa P25 Nanoparticles

Citric acid, which is a type of polycarboxylic acid, is environmentally friendly, and non-harmful and it can be used as a cross-linker. Titanium dioxide (TiO2) nanoparticle is a catalyst that provides many properties for textile products with its large surface area. Present study, a mixture was prepared with different concentrations of citric acid and commercial TiO2 Degussa P25 nanopowder suspensions. Two different curing temperatures (120°C and 140°C) were applied to the cotton fabrics in the pad-dry-cure method. The adhesion of the chemicals to the fiber surface was confirmed by scanning electron microscopy (SEM) and Fourier transform infrared spectrophotometer (FT/IR) analysis. The yellowing effect caused by citric acid on cotton fabrics was eliminated with white TiO2 nanoparticles. Methylene blue was used for staining the samples. Color analyses were performed with a spectrophotometer to determine photocatalytic properties of the samples. It was determined that the samples treated with a mixture of 30 g/L citric acid and TiO2 suspensions were the most discolored samples after exposure to solar light. The photocatalyst properties of the samples were further improved by removing the aggregation of TiO2 NPs on the fiber surface with the washing procedure.

Designing a highly near infrared-reflective black nanoparticles for autonomous driving based on the refractive index and principle

HypothesisThe development of highly NIR reflective black single-shell hollow nanoparticles (BSS-HNPs) can overcome the Light Detection and Ranging (LiDAR) sensor limitations of dark-tone materials. The crystalline phase of TiO2 and the refractive index can be controlled by calcination temperature. The formation of hollow structure and the refractive index is expected to simultaneously increase the light reflection and LiDAR detectability. ExperimentsThe BSS-HNPs are synthesized using the sol–gel method, calcination, NaBH4 reduction, and etching to form a hollow structure with true blackness. The computational bandgap calculation is conducted to determine the bandgap energy (Eg) of the white and black TiO2 with different crystalline structures. The blackness of the as-synthesized materials is determined by the Commission on Illumination (CIE) L*a*b* color system. FindingsThe hydrophilic nature of BSS-HNPs enables the formulation of hydrophilic paints, allowing the mono-layer coating. With the synergistic effects of hollow structure and the refractive index, BSS-HNPs manifested superb NIR reflectance at LiDAR detection wavelengths. The high detectability, blackness, and hollow structure of BSS-HNPs can expand the variety of LiDAR-detectable dark-tone materials.

Fabrication of 5-fluorouracil loaded multi-responsive molecularly imprinted poly (NVCL-co-MAA) coated black titanium dioxide nanocomposite as a chemo-photodynamic therapy agent

TiO2 nanoparticles (NPs) are commonly used in cancer photodynamic therapy due to their ultraviolet light–triggered properties. In this study, a molecularly imprinted polymer (MIP)-coated black TiO2 (b-TiO2) nanocomposites (NCs) were synthesized using free radical polymerization of thermosensitive N-vinyl caprolactam and pH-sensitive methacrylic acid functional monomers on the surface of b-TiO2 NPs. B-TiO2 NPs were prepared using calcination of as-synthesized white TiO2 NPs (w-TiO2) at high temperatures. The MIP layer was in-situ deposited on surface-activated b-TiO2 NPs with azobisisobutyronitrile as an initiator and uracil as a pseudo-template molecule of 5-Fluorouracil (5-FU). The samples were characterized using FTIR, NIR, XRD, DLS, TEM, BET and TGA analyses. The average crystallite sizes of w-TiO2, b-TiO2 NPs and the NCs were determined through Sharer's equation as 6.8, 10.36 and 12.61 nm, respectively, which were smaller than those obtained by DLS (7.5, 115 and 130.6 nm, respectively), indicating the aggregation of small particles during calcination at high temperatures. The equilibrium adsorption capacity of NCs and non-imprinted NCs with specific areas of 14.80 m2.g−1 and 7.611 m2.g−1, respectively, toward 5-FU was determined to be 80 and 25 mg.g−1, respectively, indicating that the imprinting process is highly efficient. Higher cumulative drug released in pH 5.5 and 41 ºC confirmed the remarkable potential of NCs as a pH/temperature-responsive delivery vehicle. Moreover, the NCs demonstrated enhanced photothermal/photodynamic and low hemolytic activity (< 5%) compared to b-TiO2 NPs. The findings indicate that NCs showed excellent potential for combining stimuli-responsive chemotherapy with photothermal/photodynamic therapy for melanoma treatment.

Black titania by sonochemistry: A critical evaluation of existing methods

In the field of photocatalysis, the fabrication of black titania is a booming topic, as it offers a system with improved solar light harvesting properties and increased overall efficiency. The darkening of white TiO2 powders can be ascribed to surface hydroxylation, oxygen vacancies, Ti3+ centres, or a combination thereof. A handful of studies suggests these defects can be conveniently introduced by acoustic cavitation, generated during sonochemical treatment of pristine TiO2 powders. In reproducing these studies, P25 TiO2 samples were ultrasonicated for various hours with a power density of 8000 W/L, resulting in powders that indeed became gradually darker with increasing sonication time. However, HAADF–STEM revealed that extensive erosion of the sonotrode tip took place and contaminated the samples, which appeared to be the primary reason for the observed colour change. This was confirmed by UV–Vis DRS and DRIFTS, that showed no significant alteration of the catalyst surface after sonication. EPR measurements showed that only an insignificant fraction of Ti3+ centres were produced, far less than in a TiO2 sample that was chemically reduced with NaBH4. No evidence of the presence oxygen vacancies could be found. The enhanced photocatalytic activities of ultrasonicated materials reported in literature can therefore not be ascribed to the synthesis of actual black (defected) TiO2, but rather to specific changes in morphology as a result of acoustic cavitation. Also, this study underlines the importance of considering probe erosion in sonochemical catalyst synthesis, which is an unavoidable side effect that can have an important impact on the catalyst appearance, properties and performance.

Nanosized amorphous and nanocrystalline titania doped by Cr as novel, efficient, and cost-effective cool-colored nanopigments

Ceramic cool-colored nanopigments (NPGs) are becoming more promising in painting applications for their cooling and aesthetic performance. The phase structure and the doping by color elements play a crucial role in the performance of nanopigments. Throughout this study, pure titania (TiO2) and chromium (Cr)-doped TiO2 NPGs in nanosized amorphous and nanocrystals structures were synthesized using a simple hydrolysis route. The molar ratios of chromium (III) acetate hydroxide: titanium tetra isopropoxide are 0%, 5%, 15%, and 25%. The synthesized NPGs were studied as-synthesized and after annealing at 500oC and 700oC. X-ray diffraction analyses, FTIR and high-resolution transmission electron microscope (HRTEM) were utilized to explore the microstructure and property of the synthesized NPGs. Also, surface area of the synthesized NPG samples was estimated by BET measurement. Optical property of synthesized NPGs was specified by UV/Vis/NIR spectroscopy. The combined influences of the annealing temperature and Cr addition on the phase structure, grain growth and near infrared (NIR) reflectivity of NPGs have been investigated. Pure white TiO2 NPG annealed at 700oC was displayed the higher NIR solar reflectance (R* = 94.72%) than the other investigated NPGs. The presence of Cr ion in annealed TiO2 NPGs caused a massive reduction in R* which is reaching out to 21.5% for the highest Cr concentration with annealing at 700oC. While the NIR reflectivity of as-synthesized pure TiO2 was slightly reduced from 87.49% to 77.05% as Cr ion content was increasing. The reflectance parameter in the visible region (RVIS*) was determined for the studied NPGs to define their aesthetic performance. Moreover, the color coordinates CIE (L*, a* &b*) and (ho, C*) were presented for the investigated NPGs according to the perpendicular form and the polar form, respectively.

Photocatalytic glycerol reforming on Pt, Au and Cu supported by reduced TiO2 under visible light irradiation

The commercial feasibility of biodiesel production highly depends on the effective utilization of byproduct glycerol through an environmentally friendly process like photocatalytic reforming. However, the process should be possible under visible light if solar energy is used. In this work, this process was studied over Pt, Au, Au–Cu, and Cu on reduced TiO2 (by NaBH4), which is more effective under visible light than pristine TiO2, for the first time in literature. Au, Au–Cu, and Cu were loaded by deposition precipitation with urea, while Pt was loaded by impregnation. Although the performance under UV–vis and white TiO2 is still higher, the visible light performance of Pt, Au–Cu, and Cu is much better over reduced TiO2 (91, 36, and 27 μmol/h. gcat respectively) than those over pristine TiO2 (9, 14 and 18 μmol/h. gcat respectively). This indicates that reduced TiO2 has the potential for the visible light reforming of glycerol.

White and black anodic TiO2 nanotubes: Comparison of biological effects in A549 and SH-SY5Y cells

In this work, the cytotoxicity of black TiO2 nanotubes in comparison to their white counterparts is exploited for the first time. To provide a comprehensive overview, the toxicity is also assessed in comparison to multi-walled carbon nanotubes (MWCNTs) using two different cell lines. The TiO2 nanotube layers were prepared by anodic oxidation of Ti foils and investigated in the as-prepared white form, and in the black form, achieved by reduction via comproportionation reaction of Ti and TiO2. Additionally, a part of the black TiO2 nanotube layers was coated with a thin TiO2 coating with a nominal thickness of ~0.275 nm by Atomic Layer Deposition (ALD). Pulmonary A549 cells and neural SH-SY5Y cells were exposed to a wide range of TiO2 nanotube concentrations (1–500 μg/mL) for 24 and 48 h. Then, the cytotoxicity was evaluated using cell viability and glutathione assessments. Essentially, no reduction in cell viability was observed after incubating the cells with TiO2 nanotubes up to 100 μg/mL, while MWCNTs decreased the cell viability at a similar concentration significantly. In addition, ALD TiO2 coating on the black TiO2 nanotubes caused disappearance of mild toxic effects of white and black TiO2 nanotubes due to the shading of carbon and fluorine species incorporated within the TiO2 nanotube walls.

Black titanium dioxide nanocolloids by laser irradiation in liquids for visible light photo-catalytic/electrochemical applications

The discovery of defect induced TiO2 nanoparticles with enhanced visible light absorption has sparked an outburst of interest for visible energy applications. Here we report the formation of black titanium dioxide (BTO) nanoparticles in de-ionized water (DW), isopropyl alcohol (IPA) and DW-IPA mixture (1:1) using pulsed laser irradiation in liquids. X-ray diffraction showed the transformation of the major anatase phase in WTO (white TiO2) to rutile for BTO by irradiation. The presence of these phases was further confirmed by Raman spectroscopy. Transmission electron microscopy (TEM) was utilized for the morphology and structural confirmation. Scanning electron microscopy (SEM) showed the existence of nanoparticles with mixed shapes and sizes. X-ray photoelectron spectroscopy (XPS) acquired information on the chemical states present as well as elemental composition where shifts in Ti 2p as well as O 1s peaks are observed for BTO. Reduced bandgap and enhanced visible light absorption are observed in BTO by diffuse reflectance spectroscopy (DRS). Photocatalytic degradation studies showed superior organic dye decay activity under visible light for BTO. Photoelectrocatalytic activity of BTO films in neutral pH showed selectivity for oxygen evolution reaction (OER). These results show a facile fabrication of defect rich metal oxide nanomaterials with enhanced visible light activity.

Investigation of Advanced Oxidation Process in the Presence of TiO2 Semiconductor as Photocatalyst: Property, Principle, Kinetic Analysis, and Photocatalytic Activity

Water pollution is considered a serious threat to human life. An advanced oxidation process in the presence of semiconductor photocatalysts is a popular method for the effective decomposition of organic pollutants from wastewater. TiO2 nanoparticles are widely used as photocatalysts due to their low cost, chemical stability, environmental compatibility and significant efficiency. The aim of this study is to review the photocatalytic processes and their mechanism, reaction kinetics, optical and electrical properties of semiconductors and unique characteristics of titanium as the most widely used photocatalyst; and to compare the photocatalytic activity between different titania phases (anatase, rutile, and brookite) and between colorful and white TiO2 nanoparticles. Photocatalytic processes are based on the creation of electron–hole pairs. Therefore, increasing stability and separation of charge carriers could improve the photocatalytic activity. The synthesis method has a significant effect on the intensity of photocatalytic activity. The increase in the density of surface hydroxyls as well as the significant mobility of the electron–hole pairs in the anatase phase increases its photocatalytic activity compared to other phases. Electronic and structural changes lead to the synthesis of colored titania with different photocatalytic properties. Among colored titania materials, black TiO2 showed promising photocatalytic activity due to the formation of surface defects including oxygen vacancies, increasing the interaction with the light irradiation and the lifetime of photogenerated electron–hole pairs. Among non-metal elements, nitrogen doping could be effectively used to drive visible light-activated TiO2.

Black TiO2-Based Dual Photoanodes Boost the Efficiency of Quantum Dot-Sensitized Solar Cells to 11.7.

Quantum dot-sensitized solar cells (QDSSC) have been regarded as one of the most promising candidates for effective utilization of solar energy, but its power conversion efficiency (PCE) is still far from meeting expectations. One of the most important bottlenecks is the limited collection efficiency of photogenerated electrons in the photoanodes. Herein, we design QDSSCs with a dual-photoanode architecture, and assemble the dual photoanodes with black TiO2 nanoparticles (NPs), which were processed by a femtosecond laser in the filamentation regime, and common CdS/CdSe QD sensitizers. A maximum PCE of 11.7% with a short circuit current density of 50.3 mA/cm2 is unambiguously achieved. We reveal both experimentally and theoretically that the enhanced PCE is mainly attributed to the improved light harvesting of black TiO2 due to the black TiO2 shells formed on white TiO2 NPs.

Electronic Structure, Optical and Magnetic Properties of Oxygen-Deficient Gray TiO2–δ(B)

The gray-colored oxygen-deficient TiO2–δ(B) nanobelts have been synthesized through a combination of the hydrothermal method followed by an ion exchange process and vacuum annealing. Electron paramagnetic resonance reveals an existence of F-centers in the form of electron-trapped oxygen vacancies within the anionic sublattice of the gray bronze TiO2 that induces its colouration. The diffuse reflectance spectroscopy showed that the formation of oxygen vacancies into TiO2(B) significantly increases its absorption intensity in both visible and near infrared ranges. The band gap of TiO2(B) with anionic defects is equal to 3.03 eV (against 3.24 eV for white TiO2(B) treated in air). Room temperature ferromagnetism associated with the defects was detected in gray TiO2–δ(B), thus indicating it belongs it to the class of dilute magnetic oxide semiconductors. It was found that in the low-temperature range (4 K), the magnetic properties of vacuum annealed TiO2(B) do not differ from those for TiO2(B) treated in air. We hope that the findings are defined here make a contribution to further progress in fabrication and manufacturing of defective TiO2-based nanomaterials for catalysis, magnetic applications, batteries, etc.

Photocatalytic activity of defective black-titanium oxide photocatalysts towards pesticide degradation under UV/VIS irradiation

Wastewater treatment containing pesticides has become an intensively studied field in recent years. Titanium dioxide is the most efficient photocatalyst that uses UV radiation, but the photocatalytic properties can be improved under visible radiation conditions. The photocatalytic properties of titanium oxide are closely related to materials defect disorders, such as oxygen vacancy and Ti3+ defect. Therefore, defective TiO2 or black TiO2 nanoparticles are attractive materials for heterogeneous photocatalysis. Defective nanoparticles with superior properties to white TiO2 and efficient solar harvest in the photocatalytic application were synthesised in two convenient and low-cost steps via facile sol-gel and NaBH4 reduction techniques. In the reduction step of the white titanium dioxide powder, the defects were controlled by varying the TiO2: NaBH4wt ratio at 350 °C for 1 h in an argon atmosphere, obtaining powders with shades of grey to black. The characterisation measurements include structure (XRD, XPS, EDS), morphology (SEM), optical properties (UV–vis DRS spectra), and particles (surface area, porosity, DLS particle size distribution) were applied to investigate the properties of nanostructured defective TiO2. EDS analysis revealed that the O: Ti ratio for the white TiO2 powder sample was approximately 1.7, which decreased from 1.7 to 1.6 and 1.4 as the TiO2:NaBH4 ratio was 4:1, 2:1 and 1:1, respectively. Photocatalytic activity of black titanium oxide under visible light was over 90% of imidacloprid degradation and can be associated with the specific surface area, bandgap energy smaller than white TiO2, a large amount of surface defect Ti3+ and oxygen vacancies that promote charge carriers' separation.

Photoelectrochemical Antibacterial Platform Based on Rationally Designed Black TiO2-x Nanowires for Efficient Inactivation against Bacteria.

A hyphenated strategy for photoelectrochemical (PEC) disinfection is proposed with rationally designed black TiO2-x as a photoresponsive material. The PEC method, a fusion of electrochemistry and photocatalysis, is an innovative and effective way to improve photocatalytic performance, which imparts certain properties to the photoelectrode and greatly promotes the charge transfer, thus effectively inhibiting the recombination of carriers and greatly promoting the catalytic efficiency. The oxygen vacancy (Vo) engineering on TiO2 is conducted to obtain black TiO2-x, which shows a much larger light absorption region in the full solar spectrum than the pristine white TiO2 and presents excellent PEC sterilization performance. The bactericidal efficiency with the PEC method is 10 times higher than that with the photocatalytic method, inactivating 99% of bacteria within a short time of 30 min. In addition, the black titanium oxide nanowires (B-TiO2-x NWs) are grown on flexible carbon cloth (CC) to form a sandwich structural self-cleaning face mask. The bacteria adhering to the surface of the mask will be sterilized quickly and efficiently under the illumination of visible light. The face mask with the characteristics of superior antibacterial effect and long service lifetime will be used for epidemic prevention and reduce the second pollution.

One-step synthesis of black TiO2-x microspheres by ultrasonic spray pyrolysis process and their visible-light-driven photocatalytic activities

Black TiO2-x has recently emerged as one of the most promising visible-light-driven photocatalysts, but current synthesis routes that require a reduction step are not compatible with cost-effective mass production and a relatively large particle such as microspheres. Herein, we demonstrate a simple, fast, cost-effective and scalable one-step process based on an ultrasonic spray pyrolysis for the synthesis of black TiO2-x microspheres. The process utilizes an oxygen-deficient environment during the pyrolysis of titanium precursors to directly introduce oxygen vacancies into synthesized TiO2 products, and thus a reduction step is not required. Droplets of a titanium precursor solution were generated by ultrasound energy and dragged with continuous N2 flow into a furnace for the decomposition of the precursor and crystallization to TiO2 and through such a process spherical black TiO2-x microspheres were obtained at 900 °C. The synthesized black TiO2-x microsphere with trivalent titanium/oxygen vacancy clearly showed the variation of physicochemical properties compared with those of white TiO2. In addition, the synthesized microspheres presented the superior photocatalytic activity for degradation of methylene blue under visible light irradiation. This work presents a new methodology for a simple one-step synthesis of black metal oxides microspheres with oxygen vacancies for visible-light-driven photocatalysts with a higher efficiency.

Tuning oxygen vacancy content in TiO2 nanoparticles to enhance the photocatalytic performance

White TiO2 (W-TiO2), gray TiO2 (G-TiO2) and black TiO2 (B-TiO2) have been prepared through simple annealing process in different atmospheres. The oxygen vacancy content in the TiO2 samples and the relationship between oxygen vacancy and photocatalytic performance have been studied by comprehensive analyses. The XRD peaks slightly move to a low angle and the Raman strongest peak shifts positively owing to oxygen vacancy and Ti3+. The energy bandgap of G-TiO2 and B-TiO2 is tuned from 3.10 to 3.02 and 1.99 eV. The content of oxygen vacancy is 1%, 4.8% and 7.8% for W-TiO2, G-TiO2 and B-TiO2, respectively. The efficiency of NO removal is stable at 34%, 38% and 45%, and the decomposition rate of Rhodamine B under visible light is 75%, 83% and 89% for W-TiO2, G-TiO2 and B-TiO2, respectively. The results are significant for the design of high-performance photocatalytic materials in the field of solar energy conversion.

Significantly enhanced cocatalyst-free H2 evolution from defect-engineered Brown TiO2

TiO2 is the extensively investigated materials for various photocatalytic reforming and water splitting. Superior stability towards photo-corrosion, appropriate band energy levels driving most photocatalytic reactions, and low-cost production are promising features of TiO2. However, a primary limitation with TiO2 is that it only absorbs ultraviolet light constituting less than 5% of the solar spectrum. In this work, we use a facile, low temperature, vacuum-free, and solution-route synthesis approach to rationally induce oxygen vacancy/Ti3+ defects to reduce the bandgap of TiO2 to 2.0 eV (3.2 eV for pristine white TiO2) to form brown TiO2 with enhanced visible-light absorption. The mechanism of defect formation is systematically deduced from the detailed investigation through Raman spectroscopy, spin-sensitive technique, high-resolution microscopy, and surface analysis. The brown TiO2 yielded 8.1 mmol h−1g−1cat H2 evolution without any cocatalyst under natural sunlight, which is a factor two higher than pristine (white) TiO2. To the best of our knowledge, the observed H2 evolution rate is the highest reported value under natural sunlight for any TiO2-based photocatalyst. This work demonstrates the applicability of brown TiO2 to fabricate large-area photocatalyst panels for the cost-effective production of solar H2.

Excellent photocatalytic degradation of tetracycline over black anatase-TiO2 under visible light

As an emerging semiconductor different from regular white TiO2, black TiO2 has attracted intensive attention on visible light driven photocatalysis for degrading dyes, but rarely for degradation of antibiotics. In this study, black anatase-TiO2 was demonstrated to be an effective catalyst for tetracycline (TC) visible light photodegradation. 66.2% removal efficiency of TC was achieved over black TiO2 under visible light illumination, while white TiO2 and N-doped TiO2 exhibited 43.4% and 59.6% removal efficiencies, respectively. Furthermore, only ⋅O2− radicals played an important role in TC photodegradation over white TiO2, whereas both ⋅O2− and h+ were responsible for the degradation over black TiO2 and N-doped TiO2. Different from white TiO2 for visible light photocatalytic TC degradation that follows photosensitization, the visible light photodegrataion over black TiO2 is due to photoexcitation.

Ti3+ and oxygen defects controlled colored TiO2 nanoparticles by continuous spray pyrolysis

Different coloured TiO2 nanoparticles were fabricated by continuous spray pyrolysis (CoSP) technique due to the controlled manner of defects formation in large scale synthesis of black, green and white TiO2 with the creation of selective Ti3+ defects as well as defects correlated to oxygen vacancies. The enhancement in the zone temperatures in CoSP furnace is resulted changed in the color of TiO2 nanoparticles. The change in colour is also affected by the subsequent annealing of nanoparticles. The changes occur due to a controlled and selective growth of TiO2 nanostructures inside the CoSP furnace. Ti3+ defects creation in the nanoparticles/hollow microspheres seems to occur because of a high pressure created during the synthesis. XPS analysis revealed that the black colour of as-prepared TiO2 is due to the formation of high concentration of Ti3+ defect (peak at 456.84 eV), which is also confirmed by the electron paramagnetic resonance analysis.

Hydrogenerated black titanium dioxide-embedded conducting polymer for boosting electron flow in perovskite devices

In this study, black titanium dioxide (B–TiO2) nanoparticles were synthesised by the hydrogenation of white anatase TiO2 with the simultaneous formation of oxygen depletion regions. The oxygen deficient regions of B–TiO2 offer additional energy transport states, which accelerate electron extraction. The B–TiO2 nanoparticles were introduced into PC70BM as electron transport layer in an inverted perovskite solar cell. The optimised concentration of B–TiO2 improved the extraction and transport of the electrons, which led to an increased power-conversion efficiency than that of the reference device considered in this study (over 10% enhancement). The role of B–TiO2 in boosting the electron flow within the device has been elucidated using atomic force microscopy, reflectance, photoluminescence spectroscopy, space-charge-limited current mobility, and electrical impedance. Furthermore, the device stability was influenced by the water-repellent property arising from the self-orientation of PC70BM due to the difference in surface energy.

Selective extraction and solid state complexation of iron(III) with bis(β-diketone) ligand

Abstract The manufacturing of the white pigment TiO2 through chloride process generates a large amount of acidic solid waste containing multivalent metal ions such as Fe(III), Fe(II), Al(III), Ti(IV), V(V), Cr(III), Mn(II) and Mg (II). The selective extraction possibility of iron(III) using a bis (-diketonate) ligand from the other associated metal ions such as magnesium(II), aluminum(III), titanium(IV), vanadium(V), chromium(III), and manganese(II) in the titania waste chloride liquors has been investigated by using a synthetic waste chloride liquor. An investigation on the complexation of iron(III) with 4-pyridoylbis(1-phenyl-3-methyl-5-pyrazolone) is also presented in this paper. The solid complex of iron(III) with 4-pyridoylbis(1-phenyl-3-methyl-5-pyrazolone) has been prepared and characterized using various spectroscopic techniques. The electronic structure of the ligand and triple helical structure of the complex were calculated using the unrestricted density functional theory (DFT) method.