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3. Application of the Skanavi model to CaCu3Ti4O12 materials.

Author

Luo, Hao, Geng, Kejia, Qin, Xinrui, Kong, Cuncun, Liu, Xin, Su, Xueyan, Su, Yaoheng, Lu, Dingze, and Cheng, Pengfei

Subjects
ELECTRIC fields, FERROELECTRICITY, PERMITTIVITY, OCTAHEDRA, EQUATIONS
Abstract

In this paper, the optical and static permittivities of CaCu3Ti4O12 supercells are calculated based on the Skanavi model by decomposing the electric field of molecules into the electric field of ions. The results show that the Skanavi model's theoretical predictions are significantly more accurate than those of the Clausius–Mossotti equation and Born model and are in good agreement with the experimental data. In addition, the absence of ferroelectricity in CaCu3Ti4O12 is also revealed by investigating the changes in the structural coefficients of the effective electric field caused by the displacement of Ti4+ along the z-axis. Finally, by analyzing the contribution of TiO6 octahedra or CuO4 planar squares to the static permittivity, the main polarization unit in the structure of CaCu3Ti4O12 has been discovered. This study not only makes up for the insufficient research on the polarization mechanism of CaCu3Ti4O12 but also provides a new tool to explore the polarization mechanism of other materials. [ABSTRACT FROM AUTHOR]

Published
2025
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28. Fabrication of Hexagonal Prism-Shaped Double S-Scheme Cu2O@CdS/ZnS Heterojunctions Utilizing Zeolite Templates: Enhanced Photocatalytic Hydrogen Production and Mechanism Insight

Author

Li, Jing, Lu, Dingze, Kondamareddy, Kiran Kumar, Gu, Wenju, Liu, Yucheng, Su, Yaoheng, You, Zhanghai, Fan, Huiqing, and Ho, Wingkei

Abstract

The production of photocatalytic hydrogen through water splitting is a promising green route due to its nontoxicity and harmlessness, but a key challenge lies in improving the separation efficiency of photogenerated charge carriers. To address this issue, we have successfully synthesized a hexagonal prism-shaped double S-scheme Cu2O@CdS/ZnS heterojunction, utilizing a microporous zeolite as a sacrificial template. This unique structure exhibits a remarkable enhancement in charge carrier separation and transfer capabilities, enabling highly efficient photocatalysis. Specifically, the best photocurrent responses were observed in the 420–450 nm wavelength range. Notably, the hexagonal prism-shaped double S-scheme Cu2O@CdS/ZnS heterojunction exhibits an excellent photocatalytic hydrogen production performance (8.30 mmol·h–1·g–1), which is nearly 10 times higher than that of pure CdS and 1.2 times higher than that of CdS/ZnS. To further elucidate the mechanism behind this enhanced hydrogen production, we propose a hydrogen production pathway for Cu2O@CdS/ZnS, supported by density functional theory (DFT) calculations. The improved performance of hydrogen production can be attributed to the synergistic effect of the double S-scheme heterojunctions and the hexagonal prism-shaped structure, which collectively accelerate the photogenerated charge transport efficiency and enhance the hydrogen production efficiency.

Published
2024
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30. Improved energy-storage and charge–discharge properties achieved in NaNbO3-Bi(Mg0.5Zr0.5)O3 ceramics.

Author

Hao, Hongjuan, Pu, Hongbin, Lu, Dingze, Zhou, Min, Zhang, Xin, and Cheng, Pengfei

Abstract

Herein, the energy-storage performance of NaNbO3-based lead-free ceramics has been successfully reinforced by introducing Bi(Mg0.5Zr0.5)O3 to improve the breakdown strength (BDS) and suppress the remnant polarization (Pr). A superior discharge energy density (Wd) of 3.01 J cm−3 and an outstanding energy efficiency (η) of 90.2%, accompanied with high thermal stability of energy-storage performance ranging from 30 °C to 150 °C, have been concurrently recorded in 0.88NaNbO3-0.12Bi(Mg0.5Zr0.5)O3 ceramic at 320 kV cm−1. The results show that the introduction of Bi(Mg0.5Zr0.5)O3 can enhance BDS due to its considerable insulation, which is confirmed by the calculation of the band structure and the projected density of states. In addition, the remarkable current density (CD) of 644.51 A cm−2, preeminent power density (PD) of 38.68 MW·cm−3 and transient energy release times (t0.9) of 41.2 ns were also obtained in 0.88NaNbO3-0.12Bi(Mg0.5Zr0.5)O3 ceramic. Therefore, this study can significantly contribute to the application of NaNbO3-based ferroelectrics in advanced pulsed power systems. [ABSTRACT FROM AUTHOR]

Published
2024
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36. Recent Advances and Insights in Designing ZnxCd1–xS-Based Photocatalysts for Hydrogen Production and Synergistic Selective Oxidation to Value-Added Chemical Production

Author

Wang, Zhennan, Lu, Dingze, Kondamareddy, Kiran Kumar, He, Yang, Gu, Wenju, Li, Jing, Fan, Huiqing, Wang, Hongmei, and Ho, Wingkei

Abstract

Combining the hydrogen (H2) extraction process and organic oxidation synthesis in photooxidation–reduction reactions mediated by semiconductors is a desirable strategy because rich chemicals are evolved as byproducts along with hydrogen in trifling conditions upon irradiation, which is the only effort. The bifunctional photocatalytic strategy facilitates the feasible formation of a C═O/C─C bond from a large number of compounds containing a X–H (X = C, O) bond; therefore, the production of H2can be easily realized without support from third agents like chemical substances, thus providing an eco-friendly and appealing organic synthesis strategy. Among the widely studied semiconductor nanomaterials, ZnxCd1–xS has been continuously studied and explored by researchers over the years, and it has attracted much consideration owing to its unique advantages such as adjustable band edge position, rich elemental composition, excellent photoelectric properties, and ability to respond to visible light. Therefore, nanostructures based on ZnxCd1–xS have been widely studied as a feasible way to efficiently prepare hydrogen energy and selectively oxidize it into high-value fine chemicals. In this Review, first, the crystal and energy band structures of ZnxCd1–xS, the model of twin nanocrystals, the photogenerated charge separation mechanism of the ZB–WZ–ZB homojunction with crisscross bands, and the Volmer–Weber growth mechanism of ZnxCd1–xS are described. Second, the morphology, structure, modification, synthesis, and vacancy engineering of ZnxCd1–xS are surveyed, summarized, and discussed. Then, the research progress in ZnxCd1–xS-based photocatalysis in photocatalytic hydrogen extraction (PHE) technology, the mechanism of PHE, organic substance (benzyl alcohol, methanol, etc.) dehydrogenation, the factors affecting the efficiency of photocatalytic discerning oxidation of organic derivatives, and selective C–H activation and C–C coupling for synergistic efficient dehydrogenation of photocatalysts are described. Conclusively, the challenges in the applicability of ZnxCd1–xS-based photocatalysts are addressed for further research development along this line.

Published
2024
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