Interface properties of Ti3SiC2/Al2O3 ceramics: Combined experiments and first-principles calculations

Ji, Jun; Zhang, Liu; Yu, Jinman; Lee, William; Middleburgh, Simon C.; Li, Dechun; Wang, Xuye; Li, Qinggang; Wang, Zhi; Shi, Guopu; Chen, Fei

doi:10.1016/j.ceramint.2020.10.221

Cited by 31 publications

(3 citation statements)

References 33 publications

(34 reference statements)

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“…Density functional theory (DFT) simulations were developed utilizing the CASTEP package. , The force and energy convergence criteria were 0.03 eV/Å and 1.0 × 10 – 5 eV/atom. The cutoff energy was established as 500 eV and a vacuum layer of around 20 Å was confirmed to ensure error-free periodic interactions.…”

Section: Methodsmentioning

confidence: 99%

Au/α-Fe₂O₃/Ti₃C₂T_x MXene Nanosheet Heterojunctions for High-Performance NH₃ Gas Detection at Room Temperature

Liu

Sun

Ding

et al. 2023

ACS Appl. Nano Mater.

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The exploitation of RT sensors with ultra-great sensitivity and unique ammonia (NH3) gas selectivity is still a major scientific task in the field of gas sensing. In the article, a pristine α-Fe2O3 spindle was fabricated by applying the Fe-MIL(88) as the precursor and the sample was smoothly immobilized on the appearance of Ti3C2T x MXene nanosheets through a simple solvothermal reaction, and subsequent gold nanoparticles (Au NPs) were decorated on the α-Fe2O3/Ti3C2T x MXene hybrid material through the in situ reduction process. Gas-sensing measurements presented that the sensor based on the Au/α-Fe2O3/Ti3C2T x MXene nanocomposite exhibited a brilliant NH3 sensing behavior, and the response value of the sensor to NH3 (1 ppm) reached 16.9% at RT under a relative humidity of 25.7%. Moreover, the designed sensor indicated a response/recovery time as low as 3/2 s and good stability. The potential gas sensing mechanism on account of the hybrid structure was discussed combined with the semiconductor depletion layer model and the synergistic effect of the Au/α-Fe2O3/Ti3C2T x MXene ternary heterojunction and Schottky contact theory. Meanwhile, the adsorption effect of NH3 gas was verified by density functional theory calculation. This research is supposed to offer a reliable tactic for large-scale manufacturing of cost-effective, portable, and highly sensitive RT gas sensors.

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Section: Methodsmentioning

confidence: 99%

Au/α-Fe₂O₃/Ti₃C₂T_x MXene Nanosheet Heterojunctions for High-Performance NH₃ Gas Detection at Room Temperature

Liu

Sun

Ding

et al. 2023

ACS Appl. Nano Mater.

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“…In previous study, we obtained a stable surface structure model by calculating the surface energy of Ti3SiC2 ( 0001 ) surface [15] . On this basis, we furtherly studied the adsorption and diffusion behavior of oxygen atoms on Ti3SiC2 (0001) surface, and calculated the effects of different solid solution elements on the diffusion of oxygen atoms, that provided theoretical support for subsequent research.…”

Section: Introductionmentioning

confidence: 99%

Adsorption and diffusion behavior of oxygen atoms on Ti₃SiC₂ (0001) surface

Wang,

Wei,

Shi

et al. 2024

J. Phys.: Conf. Ser.

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Ti3SiC2 is the most typical 312 MAX phase, which has attracted more attentions in many fields. In this paper, the (0001) plane of Ti3SiC2 was built. The adsorption energy and diffusion path of oxygen atom at different sites were calculated by first principles. There are three different adsorption sites for oxygen atom on Ti3SiC2 (0001) surface. By calculating the adsorption energy of the three adsorption sites, it was found that the adsorption energy of the oxygen atom at the center site is the lowest. The diffusion path of the oxygen atom was simulated and showed that oxygen atom located at the center of Ti-Si tetrahedron after the diffusion into the bulk phase. The effects of solid solution elements on the diffusion activation energy of oxygen atoms were calculated. suggesting that the solid solution of V, Mo and W will greatly increase the energy barrier, thus preventing the inward diffusion of oxygen atoms.

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“…The results suggested that Ti 3 SiC 2 with Ti terminations and Al 2 O 3 with O terminations are more stable than other terminations crystals. Thus, powerful attraction between the coordinatively unsaturated Ti and O atoms on the Ti 3 SiC 2 ‖Al 2 O 3 interface would result in a higher work of adhesion (Wad) and shorter boundary distance, demonstrating the intercrystalline strengthening of Ti 3 SiC 2 /Al 2 O 3 composite ceramics 19 . At present, researchers mostly use composite materials to improve their comprehensive properties, and the toughness of materials can be improved by introducing interface layer between Al 2 O 3 layers that can make cracks deflect.…”

Section: Introductionmentioning

confidence: 99%

Investigation of preparation and properties of Ti₃SiC₂/Al₂O₃ multilayered composites

Chen

et al. 2022

Int J Applied Ceramic Tech

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Ti3SiC2/Al2O3 multilayered composites were prepared by the combination of tape casting and hot pressing sintering. The slurry was produced by adjusting the amounts of each organic material, including triethyl phosphate (TEP) as a dispersion, polyvinyl butyrate (PVB) as a binder, dioctyl phthalate (DOP) as a plasticizer, and anhydrous ethanol as an organic solvent. When TEP content was 3 wt.%, PVB content was 4.5 wt.%, R‐value (DOP/PVB) was 1.4, and solid content was 38 wt.%; the cast film with a smooth surface, good flexibility, and uniform thickness was obtained after defoaming, tape casting, and drying. Three samples were prepared, namely, S1–S3. The S1 was monolithic Ti3SiC2/Al2O3 (mass ratio is 1:1) composites. S2 and S3 were Ti3SiC2/Al2O3 multilayered composites, which matrix layers were Ti3SiC2/Al2O3 composites (mass ratio is 1:1) and Al2O3, respectively, and their interface layer was Ti3SiC2. S1–S3 were also sintered at 1550°C. The bending strength of multilayered materials were lower than that of monolithic material, but the fracture toughness of multilayered materials significantly increased. Due to the introduction of Ti3SiC2 interface layer, the friction coefficient and wear rate of Ti3SiC2/Al2O3 multilayered composites were reduced by 30.7% and 33.8%, respectively, compared with monolithic material.

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Interface properties of Ti3SiC2/Al2O3 ceramics: Combined experiments and first-principles calculations

Cited by 31 publications

References 33 publications

Au/α-Fe₂O₃/Ti₃C₂T_x MXene Nanosheet Heterojunctions for High-Performance NH₃ Gas Detection at Room Temperature

Au/α-Fe₂O₃/Ti₃C₂T_x MXene Nanosheet Heterojunctions for High-Performance NH₃ Gas Detection at Room Temperature

Adsorption and diffusion behavior of oxygen atoms on Ti₃SiC₂ (0001) surface

Investigation of preparation and properties of Ti₃SiC₂/Al₂O₃ multilayered composites

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Interface properties of Ti3SiC2/Al2O3 ceramics: Combined experiments and first-principles calculations

Cited by 31 publications

References 33 publications

Au/α-Fe2O3/Ti3C2Tx MXene Nanosheet Heterojunctions for High-Performance NH3 Gas Detection at Room Temperature

Au/α-Fe2O3/Ti3C2Tx MXene Nanosheet Heterojunctions for High-Performance NH3 Gas Detection at Room Temperature

Adsorption and diffusion behavior of oxygen atoms on Ti3SiC2 (0001) surface

Investigation of preparation and properties of Ti3SiC2/Al2O3 multilayered composites

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Product

Resources

About

Au/α-Fe₂O₃/Ti₃C₂T_x MXene Nanosheet Heterojunctions for High-Performance NH₃ Gas Detection at Room Temperature

Au/α-Fe₂O₃/Ti₃C₂T_x MXene Nanosheet Heterojunctions for High-Performance NH₃ Gas Detection at Room Temperature

Adsorption and diffusion behavior of oxygen atoms on Ti₃SiC₂ (0001) surface

Investigation of preparation and properties of Ti₃SiC₂/Al₂O₃ multilayered composites