INORGANIC CHEMISTRY
·
2012
·
IF 4.601
Wenlong Yin,Wendong Wang,Lei Bai,Kai Feng,Youguo Shi,Wenyu Hao,Jiyong Yao,Yicheng Wu
The 12 new rare-earth tellurides Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm, Gd, Dy, Er, Y) have been synthesized by solid-state reactions. The two compounds Ba2GaLnTe5 (Ln = Sm, Gd) are isostructural and crystallize in the centrosymmetric space group P1̅, while the other 10 compounds belong to another structure type in the noncentrosymmetric space group Cmc21. In both structure types, there are one-dimensional anionic 1∞[MLnTe5]4– chains built from LnTe6 octahedra and MTe4 (M = Ga, In) tetrahedra, but the connectivity between the LnTe6 octahedra and MTe4 tetrahedra is different for the two structure types. On the basis of the diffuse-reflectance spectra, the band gaps are around 1.1–1.3 eV for these compounds. The Ba2MLnTe5 (M = Ga and Ln = Gd, Dy; M = In and Ln = Gd, Dy, Er) compounds are paramagnetic and obey the Curie–Weiss law, while the magnetic susceptibility of Ba2InSmTe5 deviates from the Curie–Weiss law. In addition, electronic structure calculation on Ba2MYTe5 (M = Ga, In) indicates that they are both direct-gap semiconductors with large nonlinear-optical coefficients.
研究领域:
材料科学
·
凝聚态物理
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产品关联
DOI
PubMed
高影响因子
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
·
2013
·Vol. 15
·期 47
·20698-20705
·
IF 3.829
Dongfang Hou,Xianluo Hu,Yanwei Wen,Bin Shan,Pei Hu,Xiaoqin Xiong,Yun Qiao,Yunhui Huang
Sillenite Bi12MO20 (M = Ti, Ge, Si) nanofibers have been fabricated through a facile electrospinning route for photocatalytic applications. Uniform Bi12MO20 (M = Ti, Ge, Si) nanofibers with diameters of 100–200 nm and lengths of up to several millimeters can be readily obtained by thermally treating the electrospun precursors. The photocatalytic activities of these nanofibers for degradation of rhodamine B (RhB) were explored under UV-visible light. The band structure and the degradation mechanisms were also discussed. The fibrous photocatalysts of Bi12TiO20, Bi12SiO20 and Bi12GeO20 exhibit different photocatalytic behaviours, which are attributed to the microstructure, band gap, and electronic structures.
研究领域:
材料科学
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环境科学
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DOI
PubMed
高影响因子
Journal of Environmental Chemical Engineering
·
2024
·
IF 7.4
Qiong Liu,Chengbo Bai,Die He,Xueting Wu,Yiping Wu,Rong Chen
Surface defects in semiconductors play a significant role in modulating the performance of photocatalytic reactions. However, there is still insufficient exploration regarding the influence of defects on the photocatalytic CO 2 reduction performance. In this study, we achieved controllable construction of oxygen vacancies (OVs) in BiOX (X=Cl, Br) samples through one-step solvothermal treatment in polyols by adjusting the reaction time. The introduction of OVs significantly enhanced the photocatalytic activity of BiOX (X=Cl, Br) for converting CO 2 to CO. Among all the tested BiOX (X=Cl, Br) samples with OVs, BiOCl-OV-2 and BiOBr-OV-2 samples with a moderate amount of OVs exhibited the highest CO yield of 28.51 and 15.22 μmol g cat −1 after 4 hours of irradiation, respectively. Photo-/electrochemical measurements results revealed that engineering OVs into BiOX (X=Cl, Br) effectively adjusted their electronic structure, charge density and separation; however, excessive OVs may slightly degrade their photoelectrochemical properties and thus lead to reduced photocatalytic activity. Furthermore, an appropriate amount of OV was found to enhance both CO 2 adsorption capacity and photo-generated electron reduction ability, thereby further promoting the overall efficiency of photocatalytic CO 2 conversion. Through in situ FTIR spectra analysis, we uncovered the process of photocatalytic conversion from CO 2 to CO.
研究领域:
材料科学
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环境科学
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产品关联
DOI
高影响因子
JOURNAL OF CATALYSIS
·
2024
·
IF 6.5
Zhenyu Liu,Min Luo,Yue Cao,Linghu Meng,Yang Yang,Xiaoman Li
Doping elements in photocatalysts is a reliable strategy for efficiently utilizing solar energy. Herein, we reported the successful synthesis of S-doped Bi 2 MoO 6 (S-BMO) through a facile one-step solvothermal method utilizing Na 2 S as a sulphur source. By systematically adjusting the doping concentration of S 2- ion, it was found that when the optimal doping amount of Na 2 S was 0.7 %, the obtained photocatalyst showed a photocatalytic nitrogen fixation rate of 122.14 μmol·h −1 ·g cat -1 under visible light irradiation for 1 h, which was 3.67 times better than Bi 2 MoO 6 (BMO). Density Functional Theory (DFT) calculations demonstrated that S partially substituted O in Bi-O-Mo in S-BMO and also modulated the electronic structure of BMO. The photoreduction ability was enhanced due to the upshift of the conduction band (CB) energy level from −0.6 to −0.72 eV after S doping. This work may provide a promising method for efficient photocatalytic nitrogen fixation by doping BMO with non-metallic elements.
研究领域:
材料科学
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环境科学
·
化学
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产品关联
DOI
高影响因子
Molecular Catalysis
·
2025
·
IF 4.9
Qiuju Qin,Chaolian Zhu,Donghai Mo,Zhengjun Chen,Lihui Dong,Bin Li,Liya Zhou
MnO x exhibits excellent low temperature activity for degradation NO x , but its poor SO 2 tolerance restrains its application. Herein, an in situ construction method for MnO x loading on Mn-doped ZrO 2 carrier with carbon (MnO x /Mn-ZrO 2 -C) derived from Mn(NO 3 ) 2 /UIO-66 by in situ doped pyrolysis–oxidation, in which Mn replaces Zr to modify the electronic structure of the ZrO 2 . The MnO x /Mn-ZrO 2 -C with abundant surface oxygen and acid sites showed excellent activity and better SO 2 resistance. A series of characterization results indicated that Mn doping modulates the electron structure of carrier ZrO 2 and enhances the interactions among MnO x , carbon, and Mn-ZrO 2 , resulting in increasing the electron cloud density around Mn and Zr, and consequently, the Mn and Zr on the MnO x /Mn-ZrO 2 -C exhibit poorer sulfiphilic. These findings emphasize the benefits of utilizing a multipronged effect to fabricate highly active and sulfur-resistant NH 3 -SCR catalysts.
研究领域:
催化化学
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环境科学
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产品关联
DOI
高影响因子
JOURNAL OF ALLOYS AND COMPOUNDS
·
2014
·
IF 2.726
Wenlong Yin,Kai Feng,Lei Kang,Bin Kang,Jianguo Deng,Zheshuai Lin,Jiyong Yao,Yicheng Wu
The first two members in the quaternary A/A′/M/Q (A = alkali metal; A′ = alkaline-earth metal; M = As, Sb, Bi; Q = S, Se, Te) system, namely the KBaMSe 3 (M = As, Sb) selenides, have been synthesized by solid state reactions. They are isostructural and crystallize in the centrosymmetric space group P 2 1 / c of the monoclinic system. In the structure, the trivalent M atom (M = As, Sb) is coordinated to three Se atoms forming a trigonal pyramid with the Se atoms serving as the triangle base, showing the stereochemical activity of the ns 2 lone pair electron. The MSe 3 (M = As, Sb) trigonal pyramids are totally isolated from each other with K + and Ba 2+ cations located between them. The optical band gaps of 2.26 (2) eV for KBaAsSe 3 and 2.04 (2) eV for KBaSbSe 3 , were deduced from the diffuse reflectance spectra. The first principles calculations were performed to study the electronic structures of KBaMSe 3 (M = As, Sb) compounds and the results indicated that these two compounds are indirect band gap semiconductors.
研究领域:
材料科学
·
化学
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产品关联
DOI
高影响因子
Nano Energy
·
2023
·
IF 17.6
Chaoliang Zhang,Yangkun Xu,Hongjie Bai,Dengfeng Li,Lai Wei,Chuanliang Feng,Yanhao Huang,Zhengshang Wang,Xiaoyan Li,Xudong Cui,Chenguo Hu,Feng Wang
Modifying photocatalysts for effective NO removal has profound implications for environmental protection. In this work, a novel g-C 3 N 4 containing non-intrinsic oxygen vacancies (V O -CN) is synthesized via a facile oxygen pre-doping followed by elimination. Compared to pristine g-C 3 N 4 , V O -CN exhibits remarkably enhanced visible-light photocatalytic activity , increasing NO removal by 54.3%, with high NO 3 - selectivity. This photocatalytic enhancement is attributed to the non-intrinsic oxygen vacancies introduced in Vo-CN. As comprehensively revealed by experimental characterizations coupled with density functional theory (DFT) calculations. The results show that the midgap state generated in the V O -CN electronic band structure accelerates photogenerated electron-hole separation. Additionally, the unique surface structure of V O -CN provides favorable channels for carrier migration while enhancing O 2 and NO adsorption. Consequently, the markedly improved generation of reactive oxygen species by Vo-CN promotes highly efficient NO removal. This work provides novel insights into designing high-performance g-C 3 N 4 -based photocatalysts for eliminating hazardous NO pollutants.
研究领域:
环境科学
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材料科学
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产品关联
DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2024
·
IF 7.4
Tuo Zheng,Haiyan Fan,Jia Zhao,Jile Fu,Songshou Ye,Sajid Ali,Nuowei Zhang,Jinbao Zheng,Binghui Chen
In diesel adsorption desulfurization, the coordination bonding between the adsorbent and sulfur compounds is interfered by aromatic compounds in diesel. Transition metal cation exchanged zeolites Y has exhibits exceptional anti-interference performance. In this work, the influence of electron configuration on coordination bonding is explored, specifically between the adsorbent and substrate, using both experimental and DFT theoretical methods. Initially, NiY, CuY and ZnY were synthesized and evaluated for their desulfurization performance in model solution (sulfur content: 25 ppmw dibenzothiophene [DBT]) with two toluene concentrations (1 w% and 3 w%). It is found that CuY showed the highest performance with retention rate at 70.2 %. Subsequently, DFT calculations revealed the binding energy between Cu(II) and DBT was −2.71 eV, higher than Ni(II) and Zn(II), and that between Cu(II) and toluene was −1.75 eV, lower than Ni(II) and Zn(II), indicating that the highest binding energy difference was responsible for the best adsorption capability. Apart from these, wave function analysis show the electron configuration between Cu(II) and DBT had the highest binding energy difference. Finally, the impact of electron configuration on adsorption performance is further investigated by modulating the electron configuration of Ni(II) to enhance/suppress its adsorption capability. According to the findings of this study, tuning the electron configuration is an effective strategy to develop materials in adsorptive desulfurization particularly for extra low sulfur content.
研究领域:
化学工程
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材料科学
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DOI
高影响因子
INORGANIC CHEMISTRY
·
2017
·
IF 4.857
Molin Zhou,Xin Jiang,Xingxing Jiang,Ke Xiao,Yangwu Guo,Hongwei Huang,Zheshuai Lin,Jiyong Yao,Chen-Ho Tung,Li-Zhu Wu,Yicheng Wu
A new Au-based sulfide BaAu2S2 was obtained through solid-state reaction. It crystallizes in the tetragonal space group I41/amd with unit cell parameters of a = 6.389 72(2) Å, b = 6.389 72(2) Å, c = 12.7872(1) Å, and Z = 4. Its structure features [AuS2/2]∞ zigzag chains composed of corner-sharing AuS2 linear units. With a direct band gap of 2.49 eV, BaAu2S2 is suitable for the visible-light harvesting. Moreover, it exhibits excellent visible-light photocatalytic activity, which is 1.3 times that of graphitic carbon nitride (g-C3N4) and also demonstrates excellent circulating stability. On the basis of the crystal and electronic structure analysis, the electrons are highly delocalized along the [AuS2/2] chains, and the electron effective mass of BaAu2S2 is only approximately one-fifth of that of g-C3N4, which may help the separation of the electron/hole pairs during the photocatalytic process. Additionally, the absorption coefficient of BaAu2S2 is extremely high, exceeding 1 × 104 cm–1 over the entire absorbable visible spectrum (hν > Eg), which is significantly higher than that of g-C3N4. Such factors may contribute to its outstanding photocatalytic performances. According to our best knowledge, BaAu2S2 is the first noble metal-based chalcogenide photocatalyst reported as intrinsic light-harvesting and electron/hole-generating centers. This study may provide valuable insights for further research on photocatalytic materials.
研究领域:
材料科学
·
光催化
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DOI
高影响因子
Nature Communications
·
2019
·Vol. 10
·期 1
·1-9
·
IF 11.878
Ren Guang-Kun,Wang Shanyu,Zhou Zhifang,Li Xin,Yang Jiong,Zhang Wenqing,Lin Yuan-Hua,Yang Jihui,Nan Ce-Wen
BiCuSeO oxyselenides are promising thermoelectric materials, yet further thermoelectric figure of merit ZT improvement is largely limited by the inferior electrical transport properties. The established literature on these materials shows only one power factor maximum upon carrier concentration optimization, which is typical for most thermoelectric semiconductors. Surprisingly, we found three power factor maxima when doping Bi with Pb. Based on our first-principles calculations, numerical modeling, and experimental investigation, we attribute the three maxima to the Fermi energy optimization, band convergence, and compositing effect due to in situ formed PbSe precipitates. Consequently, three ZT peaks of 0.9, 1.1, and 1.3 at 873 K are achieved for 4, 10, and 14 at.% Pb-doped samples, respectively, revealing the significance of complex electronic structure and multiple roles of Pb in BiCuSeO. The results establish an accurate band structure characterization for BiCuSeO and identify the role of band convergence and nanoprecipitation as the driving mechanism for high ZT.
研究领域:
材料科学
·
物理学
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DOI
高影响因子
ELECTROCHIMICA ACTA
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2020
·
IF 6.215
Hui Jiang,Lin Liu,Kai Zhao,Zhen Liu,Xinsheng Zhang,Shuozhen Hu
Nitrogen doping was widely used to increase the electronic density of carbon materials and to enhance the adsorption of the supported metal catalysts . However, the exact interaction between various doped nitrogen species and palladium (Pd) have rarely been reported for formic acid electrooxidation (FAO). In this study, the effect of the doped pyridinic-N and pyrrolic-N on the electronic structure and the electrochemical activity of Pd toward FAO are investigated. The oxidation state of Pd is reduced and more metallic Pd is formed when Pd nanoparticles supported on pyridinic-N and pyrrolic-N doped carbon materials . Density functional theory (DFT) calculations simulate that the adsorption energy of HCOO* and *COOH on Pd/pyrrolic-N are lower than those on Pd/pyridinic-N. Both DFT and electrochemical measurements suggest that the FAO activity of Pd is more correlated with the pyrrolic-N than pyridinic-N. The catalyst contains more pyrrolic-N species exhibits higher electrochemical activity and faster kinetics for FAO reaction. Moreover, Pd 2+ -N complexes are formed in all the nitrogen doped catalysts and display good activity for FAO. In this study, Pd supported on urea treated carbon (Pd/UR) owns the highest content of pyrrolic-N and exhibits the best activity for FAO.
研究领域:
材料科学
·
电化学
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DOI
高影响因子
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
·
2018
·Vol. 29
·期 14
·11878-11885
·
IF 2.324
Ding Shoujun,Zhang Haotian,Liu Wenpeng,Sun Dunlu,Zhang Qingli
LnNbO 4 (Ln = Y, Gd and Lu) is a type of material that can be used as both outstanding self-activated phosphor and laser host has generated significant interests. However, their electronic structures and optical properties still require elucidation. To solve this intriguing problem, firstly, YNbO 4 and LuNbO 4 polycrystalline with monoclinic crystal structure were prepared by traditional high-temperature solid-state reaction method and their structure and luminescent properties were characterized in experiment. Additionally, their CIE chromaticity coordinate were presented to illustrate the luminescent color and the chromaticity coordinates for YNbO 4 and LuNbO 4 are x = 0.1581, y = 0.0725 and x = 0.1581, y = 0.0753, respectively. Secondly, systematic theoretical calculations based on density functional theory method were carried out on them and their band structures, density of states as well as optical properties were obtained in theoretical. The calculated band gap for YNbO 4 and LuNbO 4 are 4.101 and 4.214 eV, respectively. Lastly, a comparison between the experimental and calculated band gap and refractive index was conducted. The good coincident between them indicating the calculated results are reliable. Therefore, all of the obtained results could provide an essential understanding of LnNbO 4 materials.
研究领域:
材料科学
·
光学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）