TiO2 Phase Research Articles

Remediation of methylene blue water solution with iodine doped TiO2 nanoparticles and their regeneration: For reuse and check phytotoxicity level of treated water

Titanium dioxide (TiO2) is an essential metal-oxide semiconductor with unique features, such as low cost, photostability, nontoxicity, and abundance used as a photocatalyst. However, TiO2's photocatalytic activity is limited because it exclusively absorbs incoming light in the ultraviolet (UV) range. In present work, Iodine-doped TiO2 (IDT) photocatalysts were prepared employing solution-combustion process in various mol % of iodine (I), i.e., Ti1-xIxO2 (x = 0.00–0.05). Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD) and UV–Vis Diffuse Reflectance spectroscopic (DRS) were used to characterise the synthesised IDT. DRS indicated that iodine doping increased the absorbance range while diminishing its bandgap energy. As the I doping concentration in TiO2 increased, there was a constant shift in absorbance towards the visible light area. The XRD demonstrated that the prepared photocatalysts were solely with the anatase phase of TiO2. The FTIR identified the functional groups in the prepared photocatalysts and numerous Ti–O lattice stretching and bending vibrational bands. Photocatalytic degradation of methylene blue (MB) dye was tested in a UV photochemical reactor. The 3 % IDT photocatalyst has the highest photodegradation efficiency amid all the prepared pristine and IDT photocatalysts. Regarding dye photodegradation, the synthesised TiO2 photocatalyst doped with 3 % Iodine outperformed the commercially available Aeroxide P-25 photocatalyst. Furthermore, the nanoparticles demonstrated excellent reusability in regeneration trials. A study on the germination of "Vigna Radiata" was done to determine phytotoxicity as part of the investigation into the potential use of photocatalytically treated water in irrigation. The phytotoxicity evaluation results show that the treated water has potential for use in irrigation.

E-beam synthesized fast-switching TiO2/SnO2 type-II heterostructure photodetector

A fast-switching TiO2/SnO2 heterostructure thin-film (TF) photodetector synthesized by electron beam evaporation technique is analyzed in this study. The substrate utilized is n-type silicon (Si), while gold (Au) is employed as the top electrode. To assess sample morphology and confirm elemental composition, field emission scanning electron microscopy (FESEM), energy dispersive x-ray spectroscopy (EDS), and chemical mapping were conducted. Structural characteristics were determined using X-ray diffraction (XRD) analysis. The XRD analysis confirmed the presence of various phases of TiO2 (anatase and rutile) and SnO2 (rutile). UV-Vis spectroscopy revealed multiple absorption peaks, at 447 nm, 495 nm, 560 nm, and 673 nm, within the visible spectrum. The device demonstrates high detectivity (D∗) of 1.737×109 Jones and a low noise equivalent power (NEP) of 0.765×10−10W. Evaluation of the device’s switching response through current-time characteristic (I-T) analysis indicates rapid switching with a rise time and fall time of 0.33 s and 0.36 s, respectively.

Black TiO2 and Oxygen Vacancies: Unraveling the Role in the Thermal Anatase-to-Rutile Transformation

Understanding the role of oxygen vacancies in the phase transformation of metal oxide nanomaterials is fundamental to design more efficient opto-electronic devices for a variety of applications, including sensing, spintronics, photocatalysis, and photo-electrochemistry. However, the structural mechanisms behind the phase transformation in reducible oxides remain poorly described. Here, we compare P25 and black TiO2 during the thermal anatase-to-rutile transformation using in situ synchrotron powder diffraction. The precise measurement of the phase fractions, unit cell parameters, and Ti-O bond sheds light on the phase transformation dynamics. Notably, we observe distinct temperature-dependent shifts in the relative phase fractions of anatase and rutile in both materials highlighting the role of the oxygen vacancy in promoting the phase transformation. We employ bond valence concepts for structural modeling, revealing unique trends in temperature evolution of Ti-O distances of black rutile, confirming that this TiO2 phase is preferentially reduced over anatase. These findings not only enhance our understanding of phase transitions in TiO2 but also open new ways for the design of advanced photocatalytic materials through targeted phase control.

Enhancing the energy storage performance of titanium dioxide electrode material by green doping of Nd2O3 nanoparticles for electrochemical supercapacitors

Doping of sesquioxide alloy onto TiO2 nanomaterials was carried out in a novel green chemistry method using Corallo carpus epigaeus to fabricate the electrodes for pseudocapacitors. The conducted X-ray diffraction studies demonstrated the tetragonal phase of TiO2 and hexagonal phase of Nd2O3 nanomaterials. Morphological analysis revealed the irregular shape of TiO2 materials, each exceeding 100 nm in size, while Nd2O3 materials exhibited a spherical shape within the range of 10-20 nm. Electrochemical investigations unveiled a quasi-rectangular shape in cyclic voltammetric studies and a triangular shape in galvanostatic reactions, suggesting superior electrochemical performance of the electrodes. The doped electrodes exhibited a higher specific capacitance value (785.71 F/g) compared to pure TiO2 (707.14 F/g) at a current density of 1 A/g. These findings affirm the suitability of doped electrode materials for applications in electrical energy storage.

Influence of Initial Crystalline Phase of TiO2 to Obtain TiN Thin Films from Sol-Gel Route by Rapid Thermal Nitridation Process.

Influence of Initial Crystalline Phase of TiO2 to Obtain TiN Thin Films from Sol-Gel Route by Rapid Thermal Nitridation Process.

Ultrashort pulse laser welding of alumina ceramic and titanium

The direct welding of alumina ceramic and titanium using ultrashort pulse laser was successfully achieved for the first time. Benefitting from the extremely high peak power of ultrashort pulse laser, ceramics can be melted at a very low laser power. The emerging welding method was conducted at room-temperature without the need for preheating. Within the joint, a combination of Ti and Al elements was observed. A newly formed TiO2 phase was identified at the Al2O3/welding seam interface. Under the optimal welding parameters (welding speed: 0.8mm/s, laser power: 19.52W), the joint achieved a maximum four-point bending strength of approximately 134.9MPa. This study proposed a new methodology for butt welding of ceramics and metals and shows a much higher efficiency than the commonly used ceramic-metal joining approaches such as brazing and diffusion bonding.

Enhancing Photocatalytic Performance of Iron-Doped TiO2 Nanoparticles: Effects of Annealing Temperature on Anatase-Rutile Mixed Phase Structure

The photocatalytic activity of the methylene blue in metal oxide anatase-rutile mixed phase TiO2 nanoparticles doped with iron after annealing at various temperature has been investigated. The ratio Fe/Ti (wt 3%) was prepared using the conventional co-precipitation technique with annealing treatment. X-ray Diffraction (XRD) analysis showed anatase (∼25%) and rutile (∼75%) phase structures, and the crystallite size increased with increasing temperature. The Fourier transform infrared (FTIR) transmittance band at 517 cm-1 for TiO2 stretching vibration mode was examined using Kramer-Kronig relation for determining the optical characteristic such as the refractive index (n), the extinction coefficient (k), the dielectric function, and the energy loss function. Further analysis of the optical properties of Fe-doped TiO2 NPs shows the () is shrinker after annealing above 200oC that indicated more stable bonding. The field emission scanning electron microscopy (FESEM) micrographs show agglomerations formed into clusters like as edelweiss flowers and roses on the surface. UV-Vis measurement reveals that the optical energy gap decreased from 3.05 eV annealed at 200oC to 2.88 eV annealed at 500oC. The UV-Vis absorbance with varying the time from 30 to 120 minutes to MB as a pollutant is reduced as time irradiation increases with photocatalytic rates for annealing at 500oC is 0.0071/min. The predominant anatase phase alignment, stable bonding, and unique surface make iron doped TiO2 NPs a promising catalyst.

Improved photocatalytic performance of Sn/Cl co-doped TiO2 nanoparticles via a novel volatilization solid solution method

Sn/Cl co-doped TiO2 nanoparticles were synthesized via a novel volatile solid solution method. The effect of SnCl2·2H2O concentration (0–35.4 mol.%) and calcination temperature on thermal effect, crystal structure, morphology, composition, light absorption and photocatalytic performance of TiO2 nanoparticles was investigated by TG-DSC, XRD, SEM, EDS, TEM, HRTEM, SAED, UV–Vis, PL, photocurrent test, EIS and XPS. Results indicate that Sn and Cl are co-doped into TiO2 crystal lattice forming a mixed anatase-rutile TiO2 phase without SnO2 phase when SnCl2·2H2O concentration is below 17.7 mol.%, and excess SnCl2·2H2O caused the rutile SnO2 generation and simultaneous rutile TiO2 disappearance. The degradation efficiency of methyl orange reaches 98.7 % using 17.7 mol.% SnCl2·2H2O modified TiO2 calcined at 380 °C after 2 h of 15 W UV light irradiation, which is 19.72 % and increases by two times compared with that of pure TiO2 (8.98 %) after 2 h of 15 W visible light irradiation, both showing the maximum photocatalytic performance possibly due to the simultaneous increased active surface sites, enhanced light absorption and improved separation efficiency of photogenerated electron-hole pairs resulted from small particle size, reduced energy band gap and formation of mixed anatase-rutile TiO2 phases. Reactive species scavenging experiments revealed that O.-2 and h+ play a dominant role in photodegradation process.

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.

The hydrophilicity mechanism of anatase and rutile (110) TiO2 films based on donor-acceptor complexes

When the surface of TiO2 is exposed to ultraviolet (UV) light, its hydrophilicity increases initially and then contact angle relaxation progresses over time. We investigated the source mechanism and working principles of long-lasting hydrophilicity in an ambient environment. Previously, we reported that the amount of donor-acceptor complexes (DACs) generated by polarizable OH groups with strong charge polarity is critical for maintaining long-lasting hydrophilicity (>90 days) on an anatase surface. In less reactive TiO2 films with low surface energy, a fast relaxation occurs due to the loss of polarizable OH groups. In this research, quantitative four-peak X-ray photoelectron spectroscopy analysis with TiO2 O 1 s spectra surface analysis was used to determine the relative amount of DACs and the binding energy shifting of water adsorbates on single crystal rutile (110) and polycrystalline anatase after UV exposure or plasma treatment. Films treated with oxygen or argon plasma and/or UV were analyzed and compared to suggested mechanisms that can occur on the surface of the TiO2 phase. All treated rutile (110) films except those treated with an Ar plasma exhibited rapid contact angle relaxation during the first 3 days, and the angle increased gradually to >50° over 14 days. In contrast, all anatase films retained long-lasting hydrophilicity, demonstrating a <∼10° contact angle over 56 days. At the first measurement, the binding energies were shifted for rutile (110) treated with O2 plasma and O2 plasma+UV films, demonstrating Ti–OH and DAC values of +0.15 eV each. However, the Ti–OH and DACs of all anatase films were located in the negative binding energy position, indicating that the DACs of rutile (110) were unstable due to a relatively weak bonding. In addition, the IOH/Ibulk intensity ratio of Ti–OH for rutile (110) treated with an O2 plasma increased significantly from 20 % to 37 %. However, the intensity ratio for O2 plasma+UV increased only from 20 % to 23.8 %. This result in combination with the binding energy shifting tendency indicates that relaxed OH groups increased rapidly without UV treatment. When rutile (110) was irradiated with UV, the effect of photoinduced electron-hole pairs shown with Ti 2p spectra was much shorter than that of anatase. Differences in relaxation occurred in both phases due to the charge polarity effect between rutile (110) and anatase, the unstable DACs related to weak OH groups, and the difference in surface characteristics. Using single crystal rutile (110) with a well-defined surface, these experiments validated further the DAC mechanism and theory presented by our group. Specifically, we confirmed that both the amount of DACs and the binding energy position shifting are important for long-term hydrophilicity.

High-temperature oxidation behavior of TA15 aerospace titanium alloy at 500 °C and 800 °C

This study investigates the high-temperature oxidation behavior and performance of TA15 Ti alloy subjected to 500 and 800 °C service conditions. The oxidation process, microstructural evolution, mechanical property changes, and comprehensive performance were analyzed. At 500 °C, the alloy developed a distinctive blue-colored surface primarily composed of Ti6O, indicating a slow growth rate of the oxide layer. In contrast, the 800 °C condition led to severe oxidation with notable TiO2 and Al2O3 phases and extensive peeling of the oxidation layer. Microstructural analysis revealed that at 500 °C, there was minimal surface oxidation, and the microstructure showed a shallow heat-affected zone. At 800 °C, repeated oxidation and peeling cycles resulted in grain growth and a significant decrease in the β-phase proportion. Mechanical property assessments indicated an increase in micro Vickers hardness at both temperatures, with the 800 °C sample exhibiting higher values. However, tensile strength decreased significantly at 800 °C due to the severe oxidation layer peeling, reducing the effective thickness during tensile testing. In summary, TA15 demonstrated good high-temperature service performance at 500 °C, while at 800 °C, severe oxidation and peeling adversely affected the overall performance. This research provides insights into the differential high-temperature behavior of TA15, crucial for applications in elevated temperature environments.

Facilitating Highly Reversible Li‐Ion Storage of MoSe2‐TiO2‐MXene via Double Heterostructures

AbstractHeterostructured composites, inheriting the integrated properties of the individual components due to the synergistic effect, have engendered great attention in materials science and energy storage. However, conventional biphasic heterostructures not only optimize the performance of the composites but also aggregate the inevitable drawbacks, which can be addressed with the construction of the triphasic heterostructures by introducing an appropriate intermediate phase, significantly. Herein, a two‐dimensional (2D) double‐heterostructures MoSe2‐TiO2‐MXene anode is architected for Li‐ion storage, which combines the advantages of the high theoretical capacity of MoSe2 and metallic conductivity of MXene. Besides, the in‐situ derived TiO2 can alleviate the irreversible phase transition of MoSe2, arising from the low electronic/ionic conductivities, through electronic coupling effects. Meanwhile, the intermediate phase of TiO2 can further prevent the restacking issue of MXene, thus sustaining its high conductivity. Finally, the three‐dimensional (3D) printing technology is employed to further improve the kinetics of the electrodes for Li‐ion capacitors (LICs), which deliver the power density of 5563 W kg−1 at an energy density of 51 Wh kg−1, and a remarkable cycling stability for 20 000 cycles at 1 A g−1. This work deepens the understanding of the influence of heterostructured engineering on the design of high‐energy/power storage devices.

Effect of titanium-based additives on the strengthening of tungsten composites

To meet the high demand of tungsten alloy matrix wires for photovoltaic slicing, new high performance tungsten composites are explored and the effect of various Ti-based additives on the mechanical properties of tungsten is systematically discussed as well as the corresponding strength improvement mechanism. It is found that the W-TiB2 exhibits the best mechanical properties with an ultimate tensile strength of 292.3 MPa and a compressive strength of 2370 MPa (a strain of 35%), approximately 96.1% and 28.5% higher than those of pure tungsten, respectively. Besides, the TiB2 additive also triggers a slight toughening with a transgranular fracture. The enhanced strength should be attributed to the reaction between TiB2 and adsorbed/dissolved oxygen, in which a new second phase of TiO2 is generated with a small amount of Ti elements solidly dissolved into the W matrix, resulting in enhanced binding ability among grain boundaries and distorted lattices.

Transient Ruddlesden-Popper-Type Defects and Their Influence on Grain Growth and Properties of Lithium Lanthanum Titanate Solid Electrolyte.

Lithium lanthanum titanate (LLTO) perovskite is one of the most promising electrolytes for all-solid-state batteries, but its performance is limited by the presence of grain boundaries (GBs). The fraction of GBs can be significantly reduced by the preparation of coarse-grained LLTO ceramics. In this work, we describe an alternative approach to the fabrication of ceramics with large LLTO grains based on self-seeded grain growth. In compositions with the starting stoichiometry for the Li0.20La0.60TiO3 phase and with a high excess addition of Li (Li:La:Ti = 11:15:25), microstructure development starts with the formation of the layered RP-type Li2La2Ti3O10 phase. Grains with many RP-type defects initially develop into large platelets with thicknesses of up to 10 μm and lengths over 100 μm. Microstructure development continues with the crystallization of LLTO perovskite, epitaxially on the platelets and as smaller grains with thinner in-grain RP-lamellae. Theoretical calculations confirmed that the formation of RP-type sequences is energetically favored and precedes the formation of the LLTO perovskite phase. At around 1250 °C, the RP-type sequences become thermally unstable and gradually recrystallize to LLTO via the ionic exchange between the Li-rich RP-layers and the neighboring Ti and La layers as shown by quantitative HAADF-STEM. At higher sintering temperatures, LLTO grains become free of RP-type defects and the small grains recrystallize onto the large platelike seed grains via Ostwald ripening. The final microstructure is coarse-grained LLTO with total ionic conductivity in the range of 1 × 10-4 S/cm.

Effect of TiO2 Drying Conditions on the Catalytic Activity of Pt for Ammonia Synthesis from NO−H2

AbstractThe effect of drying conditions on the physicochemical and catalytic properties of TiO2 were examined for NO to ammonia reaction. TiO2 prepared by different drying conditions such as evaporation (EP), evaporation under reduced pressure (ER) and evaporation under freeze drying conditions (EF) was used for support for Pt loading. At low temperature (below 175 °C), the order for ammonia formation was Pt/TiO2(ER)&gt;Pt/TiO2(EP)&gt;Pt/TiO2(EF). Notably, Pt/TiO2(ER) catalyst was more effective than Pt/TiO2 prepared from commercially available TiO2. The characterization of these catalysts revealed that rutile‐rich phase TiO2, high Pt dispersion and moderate acidic sites were influential factors for ammonia formation. TiO2 drying conditions modified surface properties of TiO2 and consequently, catalytic activity for ammonia formation.

Synthesis of Silver‐Doped Titanium Dioxide Nanoparticles by Sol‐Gel and Coprecipitation Techniques: Evaluation of Antimicrobial Activity and Cytotoxic Effects

AbstractTiO2 nanoparticles are effective alternative to the antibiotics. The quick recombination of the photogenerated charges and the inefficient exploitation of visible light remain the major problems limiting their large‐scale applications. Modifying the TiO2 with Silver that acting as an electron trap, plays an important role in reducing the recombination of TiO2 charges and shift its photo‐response to the visible light region. The present work aims to synthesize AgTiO2 nanoparticles using sol‐gel and coprecipitation methods and evaluating the antimicrobial behavior of them. Also, to find the optimal conditions based on the anatase phase of TiO2 due to its higher antimicrobial activity than the rutile form. Among Ag‐TiO2 nanoparticles obtained, the one prepared by sol‐gel method at 450 °C and PH=8–8.5 exhibits the best antimicrobial property. AgTiO2 nanoparticles have been characterized by means X‐ray Diffraction (XRD), Fourier transform infrared spectroscopy (FTIR),scanning electron microscope (SEM), ζ‐potential, dynamic light scattering (DLS) that showing promising results. Zeta potential values −103 mV has been reported that is considered as a stable colloidal suspension system that prevents nanoparticles aggregation. Antimicrobial behavior of them were evaluated using Diffusion (Agar disk‐diffusion), Dilution (MIC) and Bacterial colony counting methods and diameter of the inhibitory zone 15 mm and minimum inhibitory concentration 5 mg/ml was observed.Colony count results indicated that AgTiO2 able to kill bacteria at the lowest concentration of 5 mg/ml. Outcomes of MTT assay (measure cell cytoxicity) suggesting the absence of toxicity in living Hfff cells (as a normal human fibroblast) while surviving L929 cells (as a cancer cell line originated from mouse fibroblast cells). After 24 and 48 h incubation from 100 % to 77.3 % and 57.2 % was reduced respectively. This indicates that Ag/TiO2 nanoparticles act as a anticancer drug and have inherent selective toxicity nature towards cancer cells while posing no effect to normal cells. AgTiO2 nanoparticles are synthesized using sol‐gel and coprecipitation methods. The sample prepared by the sol‐gel method at a temperature of 450 °C and pH=8.5, which corresponds to the anatase phase of TiO2 synthesis, shows the best antimicrobial properties and acts as an anticancer drug with inherent selective toxicity nature towards cancer cells while posing no effect on normal cells.

A Sustainable Combustion Process for Green Synthesis of TiO2 Nanoparticles: Applications in Photocatalytic Degradation and Electrochemical Sensing for Environmental Remediation

AbstractHerein, a sustainable approach to combustion has been presented, utilizing Aloe Vera latex as a reducing agent in synthesizing titanium dioxide (TiO2) nanoparticles. The phase and composition of TiO2 have been confirmed using X‐ray diffraction, while the band gap has been determined as 3.17 eV using the Kubelka‐Monk plot. The photocatalytic potential of the TiO2 has been explored by assessing their effectiveness in degrading AR‐88 dye, demonstrating significant activity at 500 nm. Remarkably, in a span of 120 min of UV radiation, AR‐88 dye could reach an impressive photodegradation rate of 98.6 %, rendering the dye nearly colorless. TiO2 NPs have also been investigated as an electrode material in sensing paracetamol and D‐glucose by coating them onto a carbon paste electrode and immersing them in a 1 M KOH solution. The cyclic voltammetry experiments reveal that the TiO2 NPs possess excellent electrochemical characteristics, with a calculated proton diffusion coefficient of 5.651×10−4 cm2 s−1. These findings underscore the potential of TiO2 as a highly desirable electrode material with remarkable electrochemical properties. This research opens new avenues for utilizing TiO2 NPs in various electrochemical applications, particularly in the detection of pharmaceutically important compounds, highlighting its versatility.

Temperature-dependent optical bandgap of TiO2 under the Anatase and Rutile phases

A crucial step in developing new and/or more efficient devices relies on the detailed knowledge of the properties of their main (elemental or combined) parts. The same applies to titanium dioxide TiO2 that forms the basis of today numerous applications whose performances are determined by the presence or relative amount of the Anatase (A-) and Rutile (R-) most common phases of TiO2. Whereas the basic structural characteristics of these two polymorphs are very well-established, some of their optical aspects still deserve attention. With these ideas in mind this work presents a comprehensive investigation of the optical bandgap Egap of TiO2 under the Anatase and Rutile phases. The study considered pure A-TiO2 and R-TiO2 samples in the form of powder, and optical reflectance and Raman spectroscopy in the 83–823 K temperature range. In addition to reliable Egap values the study explores their temperature-dependent Egap(T) behavior that is expected to assist future advancements in the field of TiO2-based materials and devices (thin films, interfaces, low-dimensional systems, and photocatalytic and solar cells, for example).

Activating TiO2 through the Phase Transition-Mediated Hydrogen Spillover to Outperform Pt for Electrocatalytic pH-Universal Hydrogen Evolution.

Endowing conventional materials with specific functions that are hardly available is invariably of significant importance but greatly challenging. TiO2 is proven to be highly active for the photocatalytic hydrogen evolution while intrinsically inert for electrocatalytic hydrogen evolution reaction (HER) due to its poor electrical conductivity and unfavorable hydrogen adsorption/desorption behavior. Herein, the first activation of inert TiO2 for electrocatalytic HER is demonstrated by synergistically modulating the positions of d-band center and triggering hydrogen spillover through the dual doping-induced partial phase transition. The N, F co-doping-induced partial phase transition from anatase to rutile phase in TiO2 (AR-TiO2|(N,F)) exhibits extraordinary HER performance with overpotentials of 74, 80, and 142 mV at a current density of 10 mA cm-2 in 1.0 M KOH, 0.5 M H2SO4, and 1.0 M phosphate-buffered saline electrolytes, respectively, which are substantially better than pure TiO2, and even superior to the benchmark Pt/C catalysts. These findings may open a new avenue for the development of low-cost alternative to noble metal catalysts for electrocatalytic hydrogen production.

Comparing mechanism response and thermal conductivity of Ti3C2 and Ti3C2O2

This study uses molecular dynamics to investigate the effect of various temperatures and sample sizes on the mechanical mechanism and thermal conductivity of Ti3C2 and Ti3C2O2 Mxenes. The size of the Mxenes decides the severity of the crack and the von Mises stress clustering. The elastic phase trend of Ti3C2 materials in different sizes follows Hooke’s law, while the complex elastic trend is for the Ti3C2O2 models. The material toughness of Ti3C2 is relatively high, and the material’s response to the force is relatively stable and linear during the process of being subjected to pressure. The Ti3C2O2 Mxene presents a low toughness, low stability, and easier breakage during stress due to the complex structure and the formation of anatase and rutile TiO2 phases. The thermal conductivity decreases when the temperature increases or the material sizes decrease for both materials. Notably, Ti3C2 shows superior thermal conductivity in comparison to the Ti3C2O2 Mxene.