Ti Doping Research Articles

Extending the upper limit of volumetric fraction of oxides in ODS-Cu fabricated with internal oxidation via element doping

In general, when the oxide content is controlled within 5 wt%, increasing the content of oxides is crucial for improving the strength, hardness, and wear resistance of oxide dispersion strengthened copper alloy (ODS-Cu). However, the oxide content of commercially available ODS-Cu fabricated with internal oxidation (e.g. Glidcop-60) is limited to 1.1 wt% due to the adverse effects of irregular growth of oxide particles on overall properties when the oxide content increases. In this study, we introduced oxide particles into Cu matrix via internal oxidation of Cu-Al and Cu-Al-Ti alloys using Rhines-pack method. The origin of irregular oxide particles, oxide bands and healing layers formed in the oxidized layer of the ODS-Cu alloys with high oxide content was revealed. Furthermore, it is found that the doping of Ti can effectively suppress the growth of irregular oxide particles and the formation of oxide bands. In the specimens with a Ti/Al molar ratio of 0.28, Ti has a better inhibitory effect on oxide particle coarsening, and this inhibitory effect is more pronounced when ODS-Cu containing higher oxide content. Compared to Cu-0.6 %Al alloy, the average occurrence and length fraction of oxide bands in Cu-0.6 %Al-0.3 %Ti alloy are significantly reduced (by 81 % and 95 % respectively), and the fraction of oxide particles smaller than 20 nm is significantly increased (from 5 % to 76 %). This Ti-doping strategy solves the dilemma in increasing the oxide content in ODS-Cu produced by internal oxidation, and also provides the possibility for industrial production of high oxide volumetric fraction ODS-Cu with internal oxidation.

Facilitating the Hydrogen Evolution Reaction on Basal-Plane S Sites on MoS2@Ni3S2 by Dual Ti and N Plasma Treatment.

Atomic engineering of the basal plane active sites in MoS2 holds great promise to boost the electrocatalytic activity for hydrogen evolution reactions (HER), yet the performance optimization and mechanism exploration are still not satisfactory. Herein, we proposed a dual-plasma engineering strategy to implant Ti and N heteroatoms into the basal plane of MoS2 supported by Ni3S2 nanorods on nickel foam (MSNF) for efficient electrocatalysis of HER. Owing to the low formation energy of Ti dopants in MoS2 and the extra charge carriers introduced by N dopants, the optimally codoped samples N1.0@Ti500-MSNF demonstrate significant morphology changes from nanorods to urchin-like nanospheres with the surface active areas increased by seven-fold, as well as enhanced electrical conductivity in comparison with the nondoped counterparts. The HER performance of N1.0@Ti500-MSNF is comparable with the Pt-based catalyst: overpotential of 26 mV at 20 mA cm-2, Tafel slope of 35.6 mV dec-1, and long-term stability over 50 h. First-principles calculation reveals that N doping accelerates the dissociation of water molecules while Ti doping activates the adjacent S sites for hydrogen adsorption by lowering the Gibbs free energy, resulting in excellent HER activity. This work thus provides an effective strategy for basal plane engineering of MoS2 heterostructures toward high-performance HER and sustainable energy supply at reasonable costs.

Fine microstructure tuning via titanium doping in ultrahigh-nickel cathodes to enhance the reversibility of the H2/H3 phase transition and reduce micro-cracks

Due to increasing demands for electric vehicles with high energy density and low costs, ultrahigh-nickel LiNixCoyM1-x-yO2 (x≥0.9, M=Mn/Al) cathodes have attracted increasing attention. However, the preparation of ultrahigh-nickel cathode materials with satisfactory cycle stability remains challenging because of their structural and interface instability. In this study, the effects of Ti-doping on the performance of Li(Ni0.95Co0.05Mn0.01)1-xTixO2 (NCMT) were systematically investigated. Titanium doping enlarged the spacing between the lithium layers and increased the c/a ratio, thereby improving the structural stability of the cathode materials. In situ X-ray diffraction showed that the anisotropy change was significantly reduced after Ti doping. The reversibility of the H2/H3 transition was enhanced and the initiation of microcracks caused by the anisotropy change was restrained. Moreover, the emission structure induced by Ti doping effectively mitigated stress accumulation and restrained the propagation of microcracks. Therefore, the optimal NCMT cathode (with 1 mol.% of Ti doping) demonstrated an outstanding rate performance and cycle stability without capacity loss. Compared with the retentions of the pristine cathode without Ti doping (89.73 % in a coin cell and 51.16 % in a pouch cell), the NCMT cathode with 1 mol.% Ti maintained a capacity retention of 92.45 % in a coin cell after 100 cycles at 0.5 C and 70.49 % in a pouch cell after 1000 cycles at 1 C. This study provides an effective solution to realize stable cyclability without capacity loss in ultrahigh-nickel cathode materials.

Evolution of structure, magnetism, and electronic/thermal-transports of Ti(Cr)-substituted Fe2CrV all-d-metal Heusler ferromagnets

All-d-metal full-Heusler alloys possess superior mechanical properties and high spin polarization, which would play an important role in spintronic applications. Despite this, their electrical and thermal transport properties have not been comprehensively investigated till now. In this work, we present an analysis on the evolution of structural, magnetic and transport properties of Cr- and Ti-substituted Fe2CrV all-d-metal Heusler alloys by combining theoretical calculations and experiments. Both series of alloys crystallize in Hg2CuTi-type structure. With increasing Ti doping, the calculated total magnetic moments of Fe50Cr25V25-xTix decrease linearly. The experimental saturation magnetization is highly consistent with theoretical calculations and Slater-Pauling rule when x < 4, indicating the highly ordered atomic occupation. The magnetization and Curie temperature can be significantly tuned by altering spin polarizations and exchange interactions. The introduction of the foreign atom, Ti, results in a linear increase in residual resistivity, while electron-phonon scattering keeps relatively constant. The maximum values for electrical and thermal transport properties are observed in the stoichiometric Fe2CrV composition.

Boosting visible-light photoelectrochemical water splitting response of WO3–MoS2 nanocomposites by transition metal doping: Experimental and first-principles studies

The current study employs both theoretical and experimental methods to investigate the effect of Ti and Co doping on the WO3 nanocomposite with MoS2 photoanode's photoelectrochemical (PEC) water-splitting reaction. A simple hydrothermal and sol-gel method was adopted for the preparation of samples. The Ti-doped WO3–MoS2 (1.96 at %) sample showed the maximum optical absorption with a photocurrent density of 1.15 mA/cm2 at 1.6 V vs Ag/AgCl. The improvement in photocurrent density may be ascribed to the upward shifting of the conduction band edge towards the H+/H2 redox potential as well as the presence of a large number of active sites in MoS2. A high value of flat band potential of −0.3 V vs Ag/AgCl was achieved in Ti-doped WO3–MoS2, which was confirmed by Mott-Schottky measurements with the corresponding lowest charge transfer resistance at the semiconducting electrode/electrolyte interface. Furthermore, density functional theory calculations have also indicated that on doping WO3 with Ti and Co, there is a slight upward shift in the conduction band minimum, without any significant change in the valence band maximum, with respect to the Fermi level. This study provides new insight into the impact of transition metal doping and nanocomposite of chalcogenide materials for WO3-based PEC electrodes.

Enhanced water oxidation stability and activity in MnO2 nanosheet arrays through Ti doping

Efficient and sustainable hydrogen production via water electrolysis relies on the utilization of highly active electrocatalysts for the oxygen evolution reaction (OER). Birnessite (δ-MnO2), a type of manganese oxide with a local atomic structure similar to the oxygen-evolving complex in photosystem II, has emerged as a highly promising OER catalyst. Despite considerable efforts have been dedicated to enhancing its activity, the crucial aspect of stability has been often overlooked. Herein, Ti ions have been selectively incorporated into the in-layered lattice of δ-MnO2 nanosheet arrays using a hydrothermal method, aiming to enhance the stability without reducing its activity. The resulting optimal Ti-MnO2 catalyst demonstrates enhanced OER activity in alkaline electrolyte, exhibiting an impressive 85 mV reduction in overpotential at 10 mA cm−2, surpassing the initial MnO2 (495 mV reduced to 410 mV). Remarkably, it shows exceptional durability, with negligible performance decrease observed over the entire 50-hour testing period. It has been demonstrated that the incorporation of Ti serves a dual purpose: it adjusts the electronic structure around Mn, enhancing activity, and simultaneously stabilizes the Mn3+ active sites, resulting in exceptional durability. Furthermore, density functional theory (DFT) calculations provide additional confirmation of the optimized electronic structure of MnO2 achieved through Ti doping, leading to a reduction in the free energy of adsorbed intermediates and expediting the kinetics of the OER process. Our findings open a pathway for enhancing OER stability and activity by doping electrocatalytic inert ions into the lattice of MnO2, applicable not only to Mn-based oxides but also other non-precious metal-based electrocatalysts.

Screening and comparison of 18 transition metal atoms doped to modulate the electrocatalytic synthesis of ammonia with multi-S vacancies MoS2: A study of density functional theory

Electrocatalytic nitrogen reduction reaction (NRR) represents a promising approach for the sustainable production of ammonia (NH3). However, current electrocatalysts exhibit limitations in terms of active sites, high reaction potential, and poor reaction selectivity. Consequently, there is a pressing need for the development of NRR electrocatalysts with high activity and selectivity under mild conditions. Among them, defect engineering and transition metal doping are two effective methods to improve the electronic structure of catalysts. In this paper, density functional theory was used to study the activity of electrocatalytic NRR on Molybdenum disulfide (MoS2) surfaces with 1–4 S vacancy numbers (VSx–MoS2, x = 1–4) and transition metal (TM)-doped VS3–MoS2 (TM@VS3–MoS2). Both VSx–MoS2 showed better structural stability, with S vacancy defects altering the electronic structure of the surface. As more Mo atoms were exposed on the surface of the structure, the adsorption of N2 gradually enhanced and the reaction was more inclined to undergo NRR. Further investigation of 18 TM-doped VS3–MoS2 revealed that the doping of Sc, Ti, V, Y, Zr and Nb atoms effectively inhibits the hydrogen precipitation reaction and reduced the energy of NH3 desorption, which contributed to the continuation of the reaction. Therefore, the improvement of MoS2 electrocatalytic NRR performance can be achieved by constructing S vacancies and TM doping to provide a better basis and reference for experimental exploration.

Remarkable photodegradation breakdown cost, antimicrobial activity, photocatalytic efficiency, and recycling of SnO2 quantum dots throughout industrial hazardous pollutants treatment

In the conducted research, a one-step hydrothermal synthesis of pure and titanium-doped tin dioxide quantum dots is elaborated upon, with a thorough analysis of their structural, optical, morphological, and photocatalytic properties undertaken using advanced analytical techniques. Through X-ray Diffraction XRD, the crystalline nature and phase purity of the tetragonal structures of SnDs were confirmed, with the crystallite sizes measured at 3.0 nm for SnD1 and 7.66 nm for SnD2, following treatments at 240 °C and 300 °C, respectively. The structural integrity of SnO2 was maintained despite titanium doping. FTIR spectroscopy verified the existence of specific vibrational modes indicative of surface hydroxyl groups. HRTEM images revealed the spherical morphology of particles, with diameters of 3.5 nm for SnD1 and 9.1 nm for SnD2. Optical band gaps, determined through UV-DRS, ranged from 3.33 eV in SnD1 to 3.47 eV in SnDTi2. The photocatalytic degradation of Congo Red dye under xenon lamp irradiation was quantitatively assessed; notably, SnD1 exhibited a 23 % higher rate constant compared to SnD2, attributed to its smaller particle size and a 31 % greater surface area. Doping with 4 % Ti in Sn0.96Ti0.04O2 more than doubled the degradation rate compared to a 6 % Ti doping in Sn0.94Ti0.06O2. Furthermore, the generation of hydroxyl radicals was significantly enhanced, showing an increase of approximately 220 % for SnD1 and 80 % for SnD2. The capability of these nanomaterials to reduce the chemical oxygen demand of industrial organic pollutants to within regulatory limits under solar irradiation was documented, with SnD1 maintaining its photocatalytic efficiency over seven cycles of reuse. In the photocatalytic degradation rate of Congo Red dye, which was 23 % higher for SnD1 compared to SnD2, and the threefold increase in the degradation rate for SnDTi1 compared to SnDTi2. An economic assessment, based on electricity tariffs in Saudi Arabia, highlighted the cost-effectiveness of SnD1, which ranged from 26.93 to 30.36 USD per breakdown cost of the photodegradation process, showing it to be less costly than SnD2. Conversely, SnDTi1 was found to be more economical than SnDTi2, with costs ranging from 26.67 to 33.09 USD. Collectively, the results emphasize the outstanding photocatalytic performance and cost-efficiency of SnDs, reinforcing their potential as sustainable solutions for the treatment of industrial wastewater. Additionally, the antibacterial efficacy of these materials against a range of bacteria, yeast, and fungi was investigated and substantiated.

Computational study to investigate effectiveness of titanium substitution in CaFeH3 perovskite-type hydride: An approach towards advanced hydrogen storage system

In recent years, there has been increased interest in hydrogen storage due to the numerous advantages hydrogen offers as an energy source. This study explores the structural, hydrogen storage, electronic, elastic, mechanical, and optical properties of Ca1-xTixFeH3 through DFT. After Ti substitution in the host material, structure phase transformation occurs: cubic → pseudo-cubic → cubic. Study compounds are thermodynamically stable and experimentally synthesizable according to the calculated negative formation energies. Gravimetric hydrogen storage capacities for different concentrations of Ti (x = 0, 0.11, 0.33, 0.55, 1) were calculated as 2.963, 2.938, 2.843, and 2.753 wt%, respectively. The investigation focuses on understanding the material's BS, Fermi level, and DOS, elucidating its metallic characteristics, and non-zero DOS at the Fermi level contributing to electrical and thermal conductivity. Elemental partial density of states reveals hybridization effects with Ti doping, affecting the valence band's atomic contributions. Using cubic symmetry, C11, C12, and C14 elastic constants were used to describe mechanical characteristics, and the Born criteria were met. Thus, mechanical stability was demonstrated for these compounds. Optical analyses exhibit changes concerning Ti concentrations and energy levels, including absorption spectra, conductivity, reflectivity, dielectric function, refractive index, energy loss function, and extinction coefficient. These findings shed light on the material's response to incident radiation and potential applications in hydrogen storage and optoelectronic devices.

Synthesis and Characterization of Perovskite Manganate Based on La0.7Ca0.3MnO3 with Ni and Ti doping as Microwave Absorber Material

Research has been carried out on the effect of Ni and Ti doping on the microwave absorption properties of the perovskite manganate material La0.7Ca0.3Mn1-xNix/2Tix/2O3 (LCMNTO) with variations x = 0; 0.03; 0.05; and 0.1, which were synthesized by the sol-gel method. The effect of Ni and Ti doping on the structure, grain size, magnetic properties, and microwave absorption properties were investigated in detail by various analytical methods. XRD (x-ray diffraction) characterization showed that the material La0.7Ca0.3Mn1-xNix/2Tix/2O3 has a single phase with an orthorhombic crystal system. The SEM (scanning electron microscope) results showed a tendency to decrease in grain size when the composition of Ni and Ti dopants began to increase. VSM (vibrating sample magnetometer) characterization shows that La0.7Ca0.3Mn1-xNix/2Tix/2O3 is a soft magnet with magnetic properties that decrease with increasing Ni and Ti dopant composition. The characterization of VNA (vector network analyzer) in the 8-12 GHz shows that the highest ability to absorb microwaves is 98% at 8.24 GHz, and there is an addition of absorption areas point and widening of the absorption bandwidth. Thus, the material La0.7Ca0.3Mn1-xNix/2Tix/2O3 has the potential to become a microwave absorber material.

Solid-State Synthesis of Na4Fe3(PO4)2P2O7/C by Ti-Doping with Promoted Structural Reversibility for Long-Cycling Sodium-Ion Batteries.

The cathode material Na4Fe3(PO4)2P2O7 (NFPP) has shown great potential for sodium-ion batteries (SIBs) due to its cost-effectiveness, prolonged cycle life, and high theoretical capacity. However, the practical large-scale production of NFPP is hindered by its poor intrinsic electron conductivity and the presence of a NaFePO4 impurity. In this study, we propose a mutually reinforcing approach involving Ti doping, mechanical nano treatment, and in situ carbon coating to produce Ti-NFPP via the solid-state methods of synthesis. Ti doping strengthens the covalent Fe-O interaction, hence accelerating the electron transfer and the redox reactions Fe2+/Fe3+. In situ carbon coating improves electrical conductivity and allows for accommodating the volumetric variation. Nanosized treatment promotes the uniform progression of solid-state reactions. The synthesized Na4Fe2.98Ti0.01(PO4)2P2O7 material (Ti-NFPP) exhibits promising electrochemical properties with an initial discharge specific capacity of 112.5 mA h g-1 at 0.1 C. A volumetric change of only 2.98% was observed during the de/sodiation process, indicating an enhanced reversibility of the crystal lattice. Moreover, it demonstrates exceptional cycling stability with a capacity retention rate of 97.2 mA h g-1 at 10 C over 5000 cycles. These findings offer a promising pathway for the large-scale production of Ti-NFPP in SIBs.

Improving Thermoelectric Performance of AgSbTe2 through Suppression of Ag2Te and Band Convergence via Mg and Ti Codoping.

In this study, the impact of codoping Mg and Ti on the thermoelectric performance of AgSbTe2 materials was investigated. Through a two-step synthesis process involving slow cooling and spark plasma sintering, AgSb0.98-xMg0.02TixTe2 samples were prepared. The introduction of Mg and Ti dopants effectively suppressed the formation of the undesirable Ag2Te phase. Density functional theory (DFT) calculations confirmed that Ti doping facilitated the band convergence, leading to a reduction in the effective mass of the carriers. This optimization enhanced carrier mobility and, consequently, electrical conductivity. Additionally, the codoping strategy resulted in the reinforcement of point defects, which contributed to a decrease in lattice thermal conductivity. The AgSb0.98-xMg0.02TixTe2 sample achieved a maximum figure of merit (ZT) value of 1.45 at 523 K, representing an 87% improvement over the undoped AgSbTe2 sample. The average ZT value over the temperature range of 323-573 K was 1.09, marking a significant enhancement in thermoelectric performance. This research demonstrates the potential of Mg and Ti codoping as a strategy to improve the thermoelectric properties of AgSbTe2-based materials.

Anisotropic Optical Response of Ti-Doped VO2 Single Crystals.

This study delves into the effects of titanium (Ti) doping on the optical properties of vanadium dioxide (VO2), a material well known for its metal-to-insulator transition (MIT) near room temperature. By incorporating Ti into VO2's crystal lattice, we aim to uncover the resultant changes in its physical properties, crucial for enhancing its application in smart devices. Utilizing polarized infrared micro-spectroscopy, we examined TixV1-xO2 single crystals with varying Ti concentrations (x = 0.059, x = 0.082, and x = 0.187) across different crystal phases (the conductive rutile phase and insulating monoclinic phases M1 and M2) from the far-infrared to the visible spectral range. Our findings reveal that Ti doping significantly influences the phononic spectra, introducing absorption peaks not attributed to pure VO2 or TiO2. This is especially notable with polarization along the crystal growth axis, mainly in the x = 0.187 sample. Furthermore, we demonstrate that the electronic contribution to optical conductivity in the metallic phase exhibits strong anisotropy, higher along the c axis than the a-b plane. This anisotropy, coupled with the progressive broadening of the zone center infrared active phonon modes with increasing doping, highlights the complex interplay between structural and electronic dynamics in doped VO2. Our results underscore the potential of Ti doping in fine-tuning VO2's electronic and thermochromic properties, paving the way for its enhanced application in optoelectronic devices and technologies.

Enhancing elastocaloric performance: Ti-doped Co–V-Ga bulk polycrystalline alloys with minimal stress hysteresis

Currently, practical applications of shape memory alloy (SMA) solid elastocaloric refrigeration materials are limited by low elastocaloric effect (eCE), high applied stress, and large stress hysteresis (Δσhys). Here, we introduce a composition design strategy using Ti-doped Co–V-Ga SMAs to address these challenges. We combine first-principles calculations and experiments to verify this strategy. Our results show that the lattice distortion caused by the significant difference in atomic radius after Ti doping produces a solid solution strengthening effect inside the alloy, which significantly improves the superelasticity of the alloy, delays the plastic deformation of the austenite phase, and the volume fraction of martensitic transformation increases significantly. The newly developed Co51.7V31.3Ga16Ti1 bulk polycrystalline alloy exhibits a remarkable adiabatic temperature change (ΔTad) of −10 K at room temperature under a low stress of 400 MPa, a minimum Δσhys of 18 MPa, and a high coefficient of performance COPmat of 31.9. Importantly, the 100-cycle loading-unloading test at 350 MPa is done, and it reveals that the ΔTad for the Ti0 alloy was only 3.9 K, while it reached 6.2 K for the Ti1 alloy, marking a noteworthy 59 % performance enhancement. From the simplicity of the fabrication process to the comprehensive performance of the material, it exhibits a promising advantage for practical cooling applications This study presents a feasible design strategy for large-scale production of high-performance bulk polycrystalline alloys with high eCE, low stress, and Δσhys.

A novel electrochemical sensor based on Pb0.95Ti0.05O-decorated nitrogen self-doped biochar for highly sensitive and selective detection of carvacrol

Carvacrol has widely used in the field of medicine and sterilization. Thus, developing reliable, efficient, and rapid method for the carvacrol detection is meaningful. In this study, we fabricated a carvacrol sensor based on Pb0.95Ti0.05O decorated with nitrogen self-doped biochar (Pb0.95Ti0.05O/NC), which was synthesized by hydrothermal and carbonization of soybean root nodules, respectively. The prepared sensor exhibited better electrochemical performances than that of PbO, Pb0.95Ti0.05O, NC. The fabricated Pb0.95Ti0.05O/NC sensor exhibited a wide detection range from 0.1 to 190 µM and a low detection limit of 0.054 µM. The excellent electrochemical performances were attributed to the increased electron density and electron mobility after the introduction of Ti doping and nitrogen doped carbon. Mechanistic studies revealed that the electrochemical oxidation of carvacrol involves one electron and was limited by adsorption process. The sensor demonstrated good stability, anti-interference, reproducibility, and good repeatability. Moreover, the sensor displayed excellent recovery rates ranging from 92.7% to 102.9% when applied to the detection of carvacrol in real samples, making it a promising candidate for practical applications in the sensitive detection of carvacrol.

Ion-doped γ-C2S: Clinker characteristics, carbonation products, and carbonation properties

The γ-crystalline form of dicalcium silicate (γ-C2S) is recognized for its carbonation activity, making it a promising low-carbon binder. This study investigates how impurity ions such as sodium, magnesium, phosphorus, potassium, titanium, nickel, copper, and zinc influence the carbonation characteristics of γ-C2S. Results on the calcined γ-C2S powders indicate that Na, P and K doping hinder the β-γ phase transition. Mg, Ti, Ni and Cu doping have little effect on the crystal form of γ-C2S, but substantially alter their morphology, evident in reduced particle size and increased surface folds. This increases the specific surface area and may facilitate the carbonation reaction. Analysis on carbonation products reveals calcium carbonate content is increasing especially in calcite crystals. The results of carbonation exothermic show the elevation of maximum temperature with the doping level increases. This may be attributable to ion doping promoting the dissociation of Ca2+. The increase in degree of carbonation and compressive strength illustrates the beneficial effects of these ionic doping on mechanical and carbonation properties, in particular, Ti ion doping increased 15.6 % and 75.7 % compared to the blank group, respectively. However, Zn doping is contrary to the results of other four ions and its addition has a negative effect on the properties of γ-C2S. All five ions (Mg, Ti, Ni, Cu, Zn) can be effectively solidified into the calcium carbonate crystals of the carbonation product, which is an important guideline for the future resource utilization of waste and industrialized production. Ion doping provides a reliable reference for future modification of γ-C2S.

Photodegradation of dye wastewater by Ti doped Bi2O3/montmorillonite composites

Ti-doped Bi2O3/montmorillonite composites (TBM) were synthesized via chemical solution decomposition using tetrabutyl titanate and bismuth nitrate pentahydrate as titanium and bismuth sources, with sodium montmorillonite as the carrier. The active brilliant blue KN-R, carmine, and rose red B solutions were employed for adsorption and degradation experiments. Characterization of the composite was done through XRD, SEM, BET, and UV-Vis DRS analyses. Results indicate that the optimal degradation performance is achieved when the Ti doping ratio is 4 % (4TBM). The removal rates for active brilliant blue KN-R, carmine, and rose red B solutions were 98.17 %, 98.29 %, and 96.77 %, respectively. Bi2O3 was found in a tetragonal phase, with Ti ions doping into the lattice of Bi2O3 as Ti4+ inhibiting grain growth. The montmorillonite flakes in the composite were exfoliated, leading to an increased specific surface area of 4.16 m2/g. Following Ti doping, Ti 3d, O 2p, and Bi 6 s orbitals combined to form a valence band of 4TBM, reducing the band gap from 2.59 eV to 2.52 eV. This enhancement in light absorption capacity improved the photocatalytic degradation performance of 4TBM.

Correlation Between Li-Fe Anti-Site and Memory Effect of LiFePO4 in Li-Ion Batteries.

In Li-ion batteries, the origin of memory effect in Al-doped Li4Ti5O12 has been revealed as the reversible Al-ion switching between 8a and 16c sites in the spinel structure, but it is still not clear about that for olivine LiFePO4, which is one of the most important cathode materials. In this work, a series of Na-doped and Ti-doped LiFePO4 are prepared in a high-temperature solid-state method, electrochemically investigated in Li-ion batteries and characterized by X-Ray Diffraction (XRD), Fourier Transform Infrared Spectroscopy (FTIR) and Magic-Angle-Spinning Nuclear Magnetic Resonance (MAS NMR). Compared with non-doped LiFePO4, the Ti doping can simultaneously suppress the memory effect and the Li-Fe anti-site, while they are simultaneously enhanced by the Na doping. Meanwhile, the Ti doping improves the electrochemical performance of LiFePO4, opposite to the Na doping. Accordingly, a schematic diagram of phase transition is proposed to interpret the memory effect of LiFePO4, in which the memory effect is attributed to the defect of Li-Fe anti-site.

Interface structure, mechanics and corrosion resistance of nano-ceramic composite coated steels

Ceramic coating is an effective means to suppress steel corrosion, while the interface performance is far from being understood. Herein, the effects of component doping on the interface structure, multi-scale mechanical properties and corrosion resistance of alumina-based ceramic-coated steels were studied by means of density functional theory (DFT) and experimental characterizations. The DFT results show that electron transfer issues occur significantly between Fe and O atoms at the Fe/Al2O3 interface. The larger valences of Fe and O are promoted by the doping of Ti, Zr, and Ce atoms, and improve the interfacial electrostatic interaction, spacing, and energy. It screens out the well mix proportions, that is, taking titanium doped alumina as the matrix, doped with Zr or Ce. Experiments confirm that incorporation of ZrO2 or CeO2 additives effectively improve the microstructure of the ceramic-coated steel, significantly enhancing both interface bonding and corrosion resistance. In addition, the element diffusion occurs at the interface between nano-ceramic coating and steel, forming an interfacial mutual pinning structure.

Wintersweet-like Nanohybrids of Titanium-doped Cerium Vanadate Loaded with Polypyrrole for Tumor Theranostic.

Compromises between enhanced on-targeting reactivity and precise real-time monitoring in the tumor microenvironment (TME) are the main roadblocks for catalytic cancer therapy. The hallmark of a high level of hydrogen peroxide (H2O2) and acidic extracellular environment of the hypoxia solid tumor can underpin therapeutic and tracking performance. Herein, this work provides an activatable wintersweet-like nanohybrid consisting of titanium (Ti) doped cerium vanadate nanorods with the modification of polypyrrole (PPy)nanoparticles (CeVO4-Ti@PPy) for combinatorial therapies of breast carcinoma. The Ti dopants in the size-controllable CeVO4 nanorods lower the energy barrier (0.5eV) of the rate-determining steps and elaborate peroxidase-like (POD-like)activities to improve the generation of toxic hydroxyl radical (·OH) according to the density functional theory (DFT) calculation. The multiple enzyme-like activities, including the intrinsic glutathione peroxidase (GPx) and catalase (CAT), achieve a record-high therapeutic efficiency. Coupling this oxidative stress with the photothermal effects of PPy enables enhanced catalytic tumor necrosis. The exterior PPy heterogeneous structure can be further doped with protons in the local acidic environment to intensify photoacoustic signals, allowing the non-invasive accurate tracking of tumors. The theranostic performance displayed negligible attenuated signals in near-infrared (NIR) windows. This organic-inorganic nanohybrid with a heterogeneous structure provides the potential to improve the overall outcomes of catalytic therapy.