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12. Single-Layer GaInSe 3 : Promising Water-Splitting Photocatalyst with Solar Conversion Efficiency over 30% from Theoretical Calculations.

Author

Liu, Li-Li, Tang, Ru-Fei, Li, De-Fen, Tang, Ming-Xia, Mu, Bing-Zhong, Hu, Zheng-Quan, Wang, Shi-Fa, Wen, Yu-Feng, and Wu, Xiao-Zhi

Subjects
CONDUCTION bands, VALENCE bands, SOLAR energy, ENERGY shortages, LIGHT absorption, PHOTOELECTROCHEMICAL cells, HYDROGEN evolution reactions, HYDROGEN as fuel
Abstract

Hydrogen energy from solar water-splitting is known as an ideal method with which to address the energy crisis and global environmental pollution. Herein, the first-principles calculations are carried out to study the photocatalytic water-splitting performance of single-layer GaInSe3 under biaxial strains from −2% to +2%. Calculations reveal that single-layer GaInSe3 under various biaxial strains has electronic bandgaps ranging from 1.11 to 1.28 eV under biaxial strain from −2% to +2%, as well as a completely separated valence band maximum and conduction band minimum. Meanwhile, the appropriate band edges for water-splitting and visible optical absorption up to ~3 × 105 cm−1 are obtained under biaxial strains from −2% to 0%. More impressively, the solar conversion efficiency of single-layer GaInSe3 under biaxial strains from −2% to 0% reaches over 30%. The OER of unstrained single-layer GaInSe3 can proceed without co-catalysts. These demonstrate that single-layer GaInSe3 is a viable material for solar water-splitting. [ABSTRACT FROM AUTHOR]

Published
2023
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18. Removal of Congo Red from Wastewater Using ZnO/MgO Nanocomposites as Adsorbents: Equilibrium Isotherm Analyses, Kinetics and Thermodynamic Studies

Author

Wang, Shi Fa, Tang, Sheng Nan, Gao, Hua Jing, Yu, Chuan, Yang, Hua, Yu, Xian Lun, Chen, Xi Ping, Fang, Lei Ming, and Li, Deng Feng

Abstract

One step polyacrylamide gel method was used to synthesize the ZnO/MgO adsorbents and the adsorption behavior with Congo red (CR) from wastewater was extensively investigated. Various advanced techniques were applied to confirm the ZnO/MgO adsorbents consist of Zn, C, Mg and O elements and do not contain any other impurity elements. With the increase of MgO content, the morphology of ZnO/MgO adsorbent changes from the agglomeration of large particles to evenly dispersed fine particles and then to icicle structure. Results demonstrated that the adsorption process of ZnO/MgO adsorbents was significantly affected by the change in initial dye solution pH, initial adsorbent dosage, contact time and reaction temperature. The optimum pH, adsorbent dosage, contact time and reaction temperature is 9.81, 2 g /L, 65 min and 293 K, respectively. The maximum adsorption capacity of ZnO/MgO (nZnO:nMgO = 8:2) adsorbents (295.138 mg/g) for the adsorption of CR dye was approximately double that of previous reports (125 mg/g). The adsorption equilibrium data are well fitted by the Freundlich and Langmuir isotherm models. Thermodynamic studies indicate that the adsorption process of ZnO/MgO adsorbents is an exothermic process. Based on the experimental and theoretical analysis, the adsorption mechanism for the ZnO/MgO adsorbents consisted of hydrogen bonding, n-π interaction and electrostatic interaction. The present work pioneers the potential application of ZnO/MgO adsorbents for the adsorption of CR dye and further provides experimental evidence for the synthesis of other adsorbents.

Published
2023
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19. Comparative study of Janus B2XY (X, Y = S, Se, Te) and F-BNBN-H monolayers for water splitting: revealing the positive and negative roles of the intrinsic dipole.

Author

Yan, Xiao-Jun, Li, Wen-Yuan, Nan, Guo-Ting, Zou, Xing, Liu, Li-Li, Wang, Anrong, Wang, Shi-Fa, Wei, Yong, Yang, Chun-Ming, and Hu, Lei

Abstract

It is widely recognized that the intrinsic dipole in two-dimensional (2D) photocatalysts promotes hydrogen production during water splitting. Herein, we wonder whether the intrinsic dipole plays a negative role in water splitting. In this work, we make a comparative study of the structural, electronic, and photocatalytic properties of Janus B2XY (X, Y = S, Se, Te) and F-BNBN-H monolayers using first principles. Our theoretical results reveal that both B2XY and F-BNBN-H monolayers exhibit spatially separated conduction band minimum (CBM) and valence band maximum (VBM), as well as vacuum level differences at the opposite surfaces due to the intrinsic dipole. The F-BNBN-H monolayer has excellent redox ability for water splitting, because its CBM is located at the surface with a lower vacuum level and its VBM is distributed on the opposite surface possessing a higher vacuum level. By sharp contrast, B2XY monolayers have limited or vanishing redox ability, because their CBM is located at the surface with a higher vacuum level and their VBM is distributed on the opposite surface with a lower vacuum level. This work emphasizes the negative role of vacuum level differences of photocatalysts caused by the intrinsic dipole in water splitting. [ABSTRACT FROM AUTHOR]

Published
2022
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34. A Comparative Study on the Phase Structure, Optical and NIR Reflectivity of BaFe12O19 Nano-Pigments by the Traditional and Modified Polyacrylamide Gel Method

Author

Wang, Shi Fa, Chen, Xiang Yu, Gao, Hua Jing, Fang, Lei Ming, Hu, Qi Wei, Sun, Guang Ai, Tang, Sheng Nan, Liu, Hao, Yu, Chuan, and Pan, Xu Dong

Abstract

Barium hexaferrite (BaFe12O19) nano- pigment is a pigment with high near infrared reflection in the wavelength range of 1400-2500 nm. The BaFe12O19 nano- pigments were synthesized by the traditional and modified polyacrylamide gel method and characterized by thermogravimetric and differential scanning calorimetry (TG-DSC) analyses, X-ray powder diffraction (XRD), fourier transform infrared (FTIR), transmission electron microscopy (TEM), and UV-Visible spectrophotometer. The physicochemical properties of BaFe12O19 nanopigments are strongly dependent on the synthesis route. The introduction of carbon particles into the BaFe12O19 precursor accelerates the formation of BaFe12O19 phase, reduces its particle diameter and changes its color properties. The modified polyacrylamide gel method makes it possible to obtain a high efficient near infrared reflection BaFe12O19 nano- pigments with a solar reflectance SR>90%. The high near infrared reflection makes BaFe12O19 nano- pigments have potential applications in the field of heat shielding.

Published
2021
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49. Photoluminescence of macroporous-alumina prepared by polyacrylamide gel technique

Author

Zu Xiao-Tao, Wang Shi-Fa, Gao Xiao-Lin, Liu Chun-Ming, and Xiang Xia

Subjects
Materials science, Photoluminescence, General Physics and Astronomy, Polyacrylamide gel electrophoresis, Nuclear chemistry
Abstract

Macroporous -Al2O3 is synthesized by polyacrylamide gel technique. X-ray diffractor combined with a photoluminescence spectrophotometer is used to investigate the formation of Al2O3 phase and the light emission properties of xerogel sintered at different temperatures. It is demonstrated that high-purity -Al2O3 can be obtained at a sintering temperature of 1150 ℃. Scanning electron microscopy images reveal that the synthesized -Al2O3 has a monolithic structure. Photoluminescence spectra show that a major emission band around 365 nm and a weaker side band around 330 nm are observed when the excitation wavelength is 228 nm. The pore-formation and luminescence mechanisms of porous alumina are discussed based on the experimental results.

Published
2013

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