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ArticleDramatically Enhanced Visible-Light-Responsive H2 Evolution of Cd1-xZnxS via the Synergistic Effect of Ni2P and 1T/2H MoS2 Cocatalysts
MA Xiao-Wei, LIN Hai-Feng, LI Yan-Yan*, WANG Lei, PU Xi-Peng* and YI Xiu-Jie*
Chin. J. Struct. Chem. 2021, 40, 7-22 DOI: 10.14102/j.cnki.0254-5861.2011-2752
January 15, 2021
uniform Cd1-xZnxS–Ni2P–MoS2 nano-spheres, MoS2 with 1T/2H mixed-phases, photocatalytic H2 evolution, charge transfer pathways, active sites
ABSTRACT
Photocatalytic hydrogen generation from water-splitting holds huge promise for resolving the current energy shortage and environmental issues. Nevertheless, it is still challenging so far to develop non-noble-metal photocatalysts which are efficient toward solar-powered hydrogen evolution reaction (HER). In this work, through an ultrasonic water-bath strategy combined with solvothermal and electrostatic assembly processes, we obtain homogeneous Cd1-xZnxS–Ni2P–MoS2 hybrid nano-spheres consisting of Cd1-xZnxS solid solutions decorated by Ni2P and 1T/2H MoS2 cocatalysts, which demonstrate excellent activity and stability for visible-light-responsive (l > 420 nm) H2 production. Specifically, the Cd1-xZnxS–Ni2P–MoS2 nano-spheres with 2 wt% Ni2P and 0.2 wt% MoS2 (CZ0.7S–2N–0.2M) exhibit the optimal HER activity of 55.77 mmol∙g-1∙h-1, about 47 and 32 times more than that of CZ0.7S and Pt–CZ0.7S, respectively. The outstanding HER performance of Cd1-xZnxS–Ni2P–MoS2 can be ascribed to the presence of abundant HER active sites in Ni2P nanoparticles and 1T/2H MoS2 nanosheets as well as the effective transfer and separation of charge carriers. Moreover, the coupling sequence of cocatalysts in Cd1-xZnxS–Ni2P–MoS2 is found to be critical in the regulation of charge transfer pathways and thus the resultant photocatalytic efficiency. The results displayed here could facilitate the engineering of high-performance photocatalysts employing multi-component cocatalysts for sustainable solar-to-fuel conversion. -
ArticleA Study on the Preparation of Konjac Glucomannan-Silk Fibroin Composite Aerogels and Its Adsorption of Water Pollutant Cr(Ⅲ)
CHEN Han, WU Chun-Hua*, HUANG Yi, WU Hua-Hua and PANG Jie*
Chin. J. Struct. Chem. 2021, 40, 23-30 DOI: 10.14102/j.cnki.0254-5861.2011-2774
January 15, 2021
konjac glucomannan, silk fibroin, aerogel, adsorption, Cr(Ⅲ)
ABSTRACT
It is emergent to develop a green waste water adsorbent with high efficiency. Therefore, a type of low-cost, green and environmentally friendly konjac glucomannan (KGM)-silk fibroin (SF) composite aerogels were compounded via simple chemical grafting and vacuum freeze drying, and a study on its adsorption capacity was also conducted. The characterizations of FT-IR, SEM, XRD and DSC indicate that the modified aerogels show a porous network space structure and there is a strong hydrogen bond effect between the KGM and SF molecules, which improves the density, compressive strength and thermal stability of aerogel materials. The adsorption experiments show that KGM-SF aerogels can effectively adsorb the water pollutants Cr(Ⅲ) with a maximal adsorption capacity of 82 mg·g-1. In addition, the adsorption isotherm and dynamic model analysis are used to elaborate the adsorption mechanism of KGM-SF aerogels and explain that the composite aerogels can be single molecule chemisorption. KGM-SF aerogels have potential adsorption capacity. -
ArticleEnhanced CO2 Electrolysis with Metal-Oxide Interface Structures
XU Ze-Tong and XIE Kui*
Chin. J. Struct. Chem. 2021, 40, 31-41 DOI: 10.14102/j.cnki.0254-5861.2011-2744
January 15, 2021
solid oxide electrolyser cell, LSCM, metal nanoparticles, CO2 electrolysis
ABSTRACT
The ever-decreasing fossil fuels and the increasing greenhouse effect have caused substantial concern. Solid oxide electrolyser cell (SOEC) with La0.75Sr0.25Cr0.5Mn0.5O3-δ (LSCM) as a cathode was used for CO2 electrolysis to CO. In this work, the metal-oxide interface was constructed on the LSCM framework by in-situ exsolution and impregnation, and the uniform distribution of metal nanoparticles on the LSCM framework was confirmed by spectroscopy techniques and electron microscopy techniques. The existence of three-phase boundary promoted the absorption and electrolysis of CO2. (La0.75Sr0.25)0.9(Cr0.5Mn0.5)0.9(Ni0.5Cu0.5)0.1O3-δ (LSCMNC) showed the best electrolytic CO2 performance at 850 ℃ and exhibited excellent electrocatalytic activity after 100 hours of long-term testing and 8 redox cycles. -
ArticleUltrasound Assisted Synthesis of Nanoscale NH2-MIL-53(Fe) for the Adsorption of Dye
WU Xue-Min, LIU Long-Xue, LIU Ling, YOU Zi-Han, GUO Hong-Xu* and CHEN Zhang-Xu*
Chin. J. Struct. Chem. 2021, 40, 42-46 DOI: 10.14102/j.cnki.0254-5861.2011-2763
January 15, 2021
NH2-MIL-53(Fe), ultrasonic method, removal, methylene blue
ABSTRACT
Nanometer blocks of amide-functionalized Fe(Ⅲ)-based metal-organic frameworks, NH2-MIL- 53(Fe), were prepared via ultrasonic method without any surfactants at room temperature and atmospheric pressure. The characterization for the as-prepared nano-structured MOFs was established by XRD, SEM, TEM, XPS and N2 adsorption-desorption. The as-prepared sample with high specific surface area (179.9 m2·g-1) showed excellent adsorption for methylene blue in the liquid phase. The as-prepared NH2-MIL-53(Fe) adsorbent seems to be a promising material in practice for organic dye removal from aqueous solution. -
ArticleCharacterization and DNA Interaction of Lanthanide Complexes Based on Thiourea Ligand
REN Ya-Wen, HU Hang-Na, ZHANG Jun, ZHUANG Xin-Jing, LI Dong-Ping* and LI Yong-Xiu
Chin. J. Struct. Chem. 2021, 40, 47-54 DOI: 10.14102/j.cnki.0254-5861.2011-2760
January 15, 2021
lanthanide complex, crystal structure, DNA-binding activity
ABSTRACT
Three isostructural lanthanide complexes, namely [Ln(L)3·CH3OH] (Ln = Tb(1), Dy(2), Ho(3), HL = N-(pyridin-2-ylcarbamothioyl)benzamide), were successfully synthesized and characterized by IR, UV, elemental analysis, single-crystal X-ray diffraction and DNA-biding analysis. X-ray single-crystal diffractions show that the family of lanthanide complexes crystallizes in monoclinic C2/c space group. Each lanthanide atom is coordinated with three carbonyl-O atoms, three pyridyl-N atoms and three imine-N atoms from three distinct L–1 ligands, forming a distorted tricapped trigonal prism. The binding properties of complexes with ct-DNA were studied by simulating the physiological environment of human body. The results suggest that compounds could bind with ct-DNA through interaction under a spontaneous process.
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ArticleCarbazole Based Anionic MOF for Proton ConductivityGUO Shan-Shan, HUANG Lv-Lan, YE Ying-Xiang, LIU Li-Zhen, YAO Zi-Zhu, XIANG Sheng-Chang, ZHANG Jin-Dan and ZHANG Zhang-Jing*
Chin. J. Struct. Chem. 2021, 40, 55-60 DOI: 10.14102/j.cnki.0254-5861.2011-2761
January 15, 2021
metal-organic frameworks, carbazole, proton conductivity
ABSTRACT
A non-interpenetrated anionic In-MOF (FJU-302) based on a linear H2bpdc and an angled H2cdc as dual-ligands was characterized by FT-IR, TGA and X-ray single-crystal/powder diffraction. FJU-302 crystallizes in the monoclinic system and I41/amd space group with a = 27.1274(8), b = 27.1274(8), c = 29.788(3) Å, V = 21921(2) Å3, Z = 16, Mr = 608.32, Dc = 0.737 g/cm3, F(000) = 4848, μ(CuKα) = 3.659 mm–1, R = 0.0800 and wR = 0.1911 for 5703 observed reflections (I > 2s(I)), and R = 0.1470 and wR = 0.2342 for all data. In this work, a carbazole based anionic In-MOF (FJU-302) was designed and synthesized, and the proton conductivity from subzero temperature (–30 °C) to 70 °C was measured without additional humidity. FJU-302 presents a max proton conductivity of 6.47 × 10–4 S·cm–1 at 70 °C, and it can maintain 5.88 × 10–7 S·cm–1 at –30 °C. This work reports a first carbazole based MOF for proton conductivity at subzero temperature conditions. -
ArticlePorous Iron- and Cobalt-based Single Crystals with Enhanced Electrocatalysis PerformanceZHANG Fei-Yan and XIE Kui*
Chin. J. Struct. Chem. 2021, 40, 61-69 DOI: 10.14102/j.cnki.0254-5861.2011-2745
January 15, 2021
porous single crystal, crystal growth, electrocatalysis
ABSTRACT
Porous single crystals have the characteristics of long-range ordering structure and large specific surface area, which will significantly enhance their electrochemical performance. Here, we report a method different from the conventional porous single crystal growth method. This method is to directly convert single crystal precursors Co3O4 and Fe3O4 into Co2N and Fe2N, and then further reduces them to porous single crystals Co and Fe particles under H2/Ar atmosphere. The removal of O2– in the lattice channel at the pressure of 25～300 torr and the temperature of 300～600 °C will promote nitridation of the single-crystalline Co–O and Fe–O frames, and further remove N3– in H2/Ar atmosphere and recrystallize as Co and Fe. These porous single crystals exhibit enhanced electrochemical properties due to their structural coherence and highly active surface. We demonstrated that the aminobenzene yield was up to 91% and the selectivity reached 92% in the electrochemical reduction of nitrobenzene. -
ArticleStructure and Photophysical Properties of an Upconversion Holmium-Mercury Compound with a 2-D Layer-like MotifCHEN Wen-Tong*
Chin. J. Struct. Chem. 2021, 40, 70-78 DOI: 10.14102/j.cnki.0254-5861.2011-2762
January 15, 2021
CIE, holmium, lanthanide, photoluminescence, upconversion
ABSTRACT
Using a hydrothermal reaction, a novel holmium-mercury compound {[Ho(IA)(HIA)2(H2O)2]2-(Hg3Br8)}n(nHgBr2)·2nNO3 (1, HIA is isonicotinc acid) was synthesized and its crystal structure was characterized by single-crystal X-ray diffraction. Compound 1 crystallizes in monoclinic system, space group P2/c with a = 13.0647(6), b = 9.4659(3), c = 26.0832(14) Å, β = 97.522(4)°, V = 3197.9(2) Å3, C36H36Br10Hg4Ho2N8O22, Mr = 2863.95, Z = 2, Dc = 2.974 g/cm3, μ(MoKα) = 18.331 mm–1 and F(000) = 2575. It displays a two-dimensional (2D) layer-like structure. A solid-state photoluminescence experiment revealed that it shows upconversion green emission. The emission peaks should come from the 5I8 → 5G6 and 5S2 → 5I8 characteristic emission of the 4f electrons of the Ho3+ ion. Compound 1 has a CIE chromaticity coordinate (0.1774, 0.526). A solid-state UV-visible diffuse reflectance spectrum unveiled that this compound has a wide optical band gap of 3.26 eV.
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ArticleSynthesis, Crystal Structure and Fluorescence Property of a Zinc(II) Coordination Polymer with a Theoretical Calculatio
WANG Wen-Qian, CHEN Jun, WANG Shuai-Hua and WU Shao-Fan*
Chin. J. Struct. Chem. 2021, 40, 79-84 DOI: 10.14102/j.cnki.0254-5861.2011-2769
January 15, 2021
hydrothermal method, crystal structure, luminescence, theoretical calculation
ABSTRACT
We have designed and synthesized a new luminescent coordination polymer [Zn2(NO3)(NCP)3(H2O)3]n·2nH2O (1, HNCP = 2-(2-carboxyphenyl) imidazo-[4,5-f]-1,10-phenanthroline) under hydrothermal conditions, which has been structurally characterized by single-crystal X-ray diffraction analyses. 1 crystallizes in monoclinic, space group P21/n, with a = 13.7748(3), b = 19.2651(4), c = 19.9543(4) Å, β = 95.339(2)º, V = 5272.35(19) Å3, C60H39.73N13O13.33Zn2, Mr = 1286.80, Dc = 1.621 g/cm3, Z = 4, μ(MoKa) = 2.118, F(000) = 2629, the final R = 0.0598 and wR = 0.1483. In 1, the organic ligand NCP‒ displays two different bridging modes to connect adjacent Zn(II) ions into a 1D chain along the c-direction. Photoluminescent analyses reveal that 1 exhibits a strong green emission with a fluorescent lifetime of 5.57 ns. The first-principle calculation results show that the luminescence mainly originates from ligand-centered charge transition. -
ArticleA Novel Fluorinated Metal-Organic Framework for Xenon/Krypton SeparationWU Xiao-Ling, LI Zi-Jian, TANG Fang-Dong, QIAN Nan, CHU Xin-Xin* and LIU Wei*
Chin. J. Struct. Chem. 2021, 40, 85-90 DOI: 10.14102/j.cnki.0254-5861.2011-2776
January 15, 2021
fluorinated MOFs, crystal structure, gas adsorption
ABSTRACT
A porous metal-organic framework [C21H20CoF6O7] was synthesized with Co(CH3COO)2·4H2O and CPHFP (2,2΄-bis(4-carboxyphenyl)hexafluoro-propane) under hydrothermal conditions. This FMOF-Co has been characterized by elemental analysis, infrared spectroscopy, thermogravimetric analysis, single-crystal and powder X-ray diffraction. The crystal is of monoclinic space group P21/n with a = 7.8911(2), b = 29.9053(8), c = 10.5811(3) Å, β = 90.193(10)°, V = 2499.70(12) Å3, Z = 4, Mr = 557.3, Dc = 1.481 g·cm–3, F(000) = 1132, μ = 0.768 mm–1, GOOF = 1.035, the final R = 0.0722 and wR = 0.2326 for 6347 observed reflections with I > 2σ(I). The structure of FMOF-Co is constructed form the linkage of Co(II) through CPHFP, forming a 3D net framework. The Kr and Xe uptake values are 0.225 and 0.484 mmol·g–1 at 303 K (100 KPa) with their mol selectivity to be 0.46; while the Kr and Xe uptake values are 0.486 and 0.077 mmol·g–1 at 233 K (100 KPa), with their mol separation being 6.29 at this condition. -
ArticleA Novel Tripyridyldiamine Nickel Complex: Synthesis, Structure and Characterization
LI Yan, WANG Wen-Zhen*, TANG Chang-Sheng, JIA Xin-Gang, FAN Wei and WANG Li
Chin. J. Struct. Chem. 2021, 40, 91-95 DOI: 10.14102/j.cnki.0254-5861.2011-2771
January 15, 2021
tripyridyldiamine, functional complexes, supramolecular chemistry, crystal structures
ABSTRACT
A novel nickel( = 2 \* ROMAN II) complex [Ni(H2tpda)(NCS)2(CH3OH)] was synthesized by using tripyridyl- diamine as ligand and Ni(NCS)2 as starting materials, and characterized by a variety of techniques including single-crystal X-ray diffraction, IR spectroscopy and TG-DSC. The single-crystal structure reveals that the complex exhibits as a neutral molecule and that the central atom Ni(II) is octahedrally coordinated by an H2tpda, two NCS- ions and a ligand molecule CH3OH. The 3D supramolecular network is formed through hydrogen bonds and π-π interactions. The complex can catalyze the addition reaction of carbon dioxide and propylene oxide. -
ArticleSynthesis, Structure and Properties of a New Molybdate-tellurite Compound with 2D Triangular LatticeXIE Ya-Xin, ZHANG Wan-Wan, ZHAO Zhi-Ying and HE Zhang-Zhen*
Chin. J. Struct. Chem. 2021, 40, 96-102 DOI: 10.14102/j.cnki.0254-5861.2011-2778
January 15, 2021
molybdate-tellurite, triangular spin-lattice, crystal structure, magnetic properties
ABSTRACT
A new 3d transition-metal molybdate-tellurite (NH4)2Co(TeMo2O9)2 was obtained through a conventional hydrothermal method. This compound was confirmed to crystallize in the monoclinic system of space group P21/c with a = 10.5133(5), b = 10.6456(5), c = 7.6078(5) Å, β = 108.879(6)º, V = 805.66(8) Å3, Z = 2, Mr = 1021.97, Dc = 4.213 g/cm3, μ = 7.685 mm–1, F(000) = 930, the final R = 0.0399 and wR = 0.1025 for 1580 observed reflections with I > 2σ(I), showing a tunnel structure with spin triangle-lattice composed by CoO6 octahedra. Magnetic and heat capacity measurements confirmed a paramagnetic behavior down to 2 K with a negative Weiss temperature of –20 K, suggesting remarkable spin frustration in the system. -
ArticleSynthesis, Crystal Structure and Antifungal Activity of a New Zn(II) Complex Based on 4-(5-(Pyridin-3-yl)-4H-1,2,4-triazol-3-yl) Benzoic Acid
SONG Huan, WANG Jia-Kai, CHEN Xiao-Yan, TIAN Xiao-Yan, LI Ying-Lian and LI Bing*
Chin. J. Struct. Chem. 2021, 40, 103-108 DOI: 10.14102/j.cnki.0254-5861.2011-2735
January 15, 2021
4-(5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl) benzoic acid, crystal structure, antifungal activity
ABSTRACT
A new complex [Zn(3,4-APT)2(H2O)4]·8H2O (1, 3,4-HAPT = 4-(5-(pyridin-3-yl)-4H-1,2,4-triazol- 3-yl) benzoic acid) has been prepared and characterized by elemental analysis, X-ray single-crystal diffraction analysis, thermogravimetric analysis and infrared spectrum analysis. Theoretical calculation based on density functional theory (DFT) is also employed to explicate frontier orbitals of 3,4-HAPT. X-ray single-crystal diffraction analysis reveals that 1 belongs to the triclinic system, space group P with a = 7.5123(3), b = 8.6745(3), c = 15.2074(6) Å, α = 78.469(1), β = 87.387(1), γ = 65.448(1)°, V = 882.42(6) Å, Z = 1, Dc = 1.528 g·cm–3, μ = 0.780 mm–1, Mr = 812.09, F(000) = 424, the final R = 0.0401 and wR = 0.1136. Zn(II) ion is coordinated by two N atoms from two 3,4-HAPT as well as four O atoms from four coordinated water molecules, forming a 0D motif with distorted octahedral coordinated geometry. The adjacent 0D units are linked into a 3D supramolecular structure through hydrogen bonding interaction. In addition, complex 1 exhibits better antifungal activity against Colletotrichum gloeosporioides Penz than the ligand and metal salt by MIC, MBC tests and Kirby-Bauer disc diffusion method which exhibit potential application in the antifungal fields. -
![Synthesis, Crystal Structure and Anti-TMV Activity of (Z)-4-[3-(4-Methyl-1,2,3-thiadiazol-5-yl)-3-(4-trifluoromethylphenyl)acryloyl]morpholine 2011-2753](/Site/default/Uploads/20220726/165880575121[1].png "Synthesis, Crystal Structure and Anti-TMV Activity of (Z)-4-[3-(4-Methyl-1,2,3-thiadiazol-5-yl)-3-(4-trifluoromethylphenyl)acryloyl]morpholine 2011-2753")
ArticleSynthesis, Crystal Structure and Anti-TMV Activity of (Z)-4-[3-(4-Methyl-1,2,3-thiadiazol-5-yl)-3-(4-trifluoromethylphenyl)acryloyl]morpholine
SUN Su-Su, LI Qing, GAO Wei, LI Xiao-Tian, CHEN Lai* and ZHANG Jin-Lin*
Chin. J. Struct. Chem. 2021, 40, 109-113 DOI: 10.14102/j.cnki.0254-5861.2011-2753
January 15, 2021
1,2,3-thiadiazole, cinnamic amide, synthesis, crystal structure, anti-TMV activity
ABSTRACT
The target compound (Z)-4-[3-(4-methyl-1,2,3-thiadiazol-5-yl)-3-(4-trifluoromethylphenyl)acr- yloyl]morpholine was synthesized by the nucleophilic substitution, Horner-Emmons reaction, ester hydrolysis, and condensation. Its structure was characterized by NMR, H RMS and single-crystal X-ray diffraction. The crystal of the target compound belongs to monoclinic system, space group P21 with a = 11.5058(15), b = 6.6626(10), c = 23.184(3) Å, V = 1777.3(4) Å3, Z = 8, Dc = 1.496 Mg/m3, F(000) = 792 and μ = 0.229 mm–1. X-ray analysis indicated C–H×××O intermolecular H-bonds in this crystal structure. The target compound exhibited 53% curative activity against TMV. -
![Two Alkali Metal Germanophosphates Na3[Ge(OH)(PO4)2]·2H2O and Li2Na[GeO(HPO4)(PO4)]: Crystal Structures and Thermal Stability 2011-2773](/Site/default/Uploads/20220726/11[50].png "Two Alkali Metal Germanophosphates Na3[Ge(OH)(PO4)2]·2H2O and Li2Na[GeO(HPO4)(PO4)]: Crystal Structures and Thermal Stability 2011-2773")
ArticleTwo Alkali Metal Germanophosphates Na3[Ge(OH)(PO4)2]·2H2O and Li2Na[GeO(HPO4)(PO4)]: Crystal Structures and Thermal Stability
YANG Dong, ZHUANG Rong-Chuan, MI Jin-Xiao and HUANG Ya-Xi*
Chin. J. Struct. Chem. 2021, 40, 114-124 DOI: 10.14102/j.cnki.0254-5861.2011-2773
January 15, 2021
alkali metal, chain-like structure, germanophosphates, thermal stability
ABSTRACT
Two new alkali metal germanophosphates, namely, Na3[Ge(OH)(PO4)2]·2H2O and Li2Na[GeO(HPO4)(PO4)], have been prepared by solvothermal method, and their crystal structures were determined by single-crystal X-ray diffraction. The title two compounds crystalize in the same orthorhombic space group Pbcm (No. 57) and feature similar chain-like structure which is built from zig-zag GeO6 octahedral thread loop branched by PO4 tetrahedra. For Na3[Ge(OH)(PO4)2]·2H2O, a = 10.1650(9), b = 13.1975(12), c = 6.9751(7) Å, V = 935.73(15) Å3, Z = 4, R = 0.0356 and wR = 0.1109; and for Li2Na[GeO(HPO4)(PO4)], a = 6.9855(5), b = 14.5809(18), c = 6.6620(5) Å, V = 678.56(11) Å3, Z = 4, R = 0.0286, and wR = 0.0762. The partial substitution of Na ions by Li ions not only significantly influences the total structural features and the water molecule contents, but also impacts on their thermal stabilities. Li2Na[GeO(HPO4)(PO4)] is thermally stable up to 400 ℃, whereas only 150 ℃ for Na3[Ge(OH)(PO4)2]·2H2O. -
ArticleMicrostructural Exploration of the High Capacitance in RuO2-ZrO2 Coating
MA Ji-Dong*, WU Yun-Miao, JIANG Chun-Hai, ZHANG Hou-An and ZHU Jun-Qiu
Chin. J. Struct. Chem. 2021, 40, 125-135 DOI: 10.14102/j.cnki.0254-5861.2011-2781
January 15, 2021
supercapacitor, quasi-amorphous, RuO2, ZrO2, synergistic catalysis
ABSTRACT
A high capacitance RuO2-ZrO2 coating was prepared by thermal decomposition method. Extended X-ray absorption fine structure (EXAFS), X-ray diffraction (XRD), high-resolution transmission electron microscope (HRTEM) and ab initio calculations were applied to understand the role of the microstructure in the acquisition of high specific capacitance of RuO2-based oxides. The results show that the RuO2-ZrO2 oxide prepared at critical crystallization temperature can be considered to be quasi-amorphous or microcrystalline (A short-range ordered crystal structure can be seen from the TEM image, but no diffraction peaks can be seen from the XRD diffraction patterns). And this RuO2-ZrO2 was identified as a solid solution with high solid solubility. It referred to herein as a quasi-amorphous solid solution. Such a special microstructure was conducive for “synergistic catalysis” owing to the cationic interaction and thus could gain high “active site density” and high “active surface”, thus developing high specific capacitance. -
ArticleDensity Functional Theory Study on the Complete Substitutions of Nd and Fe by Other Rare-earth and Transition-metal Elements in Nd2Fe14B Compound
RAO Shuang, LIN Chen-Sheng, HE Zhang-Zhen and CHAI Guo-Liang*
Chin. J. Struct. Chem. 2021, 40, 136-144 DOI: 10.14102/j.cnki.0254-5861.2011-2790
January 15, 2021
permanent magnet materials, Nd2Fe14B, density functional theory calculations
ABSTRACT
To search for proper alternatives to improve the magnetic properties of Nd2Fe14B, using first-principles density functional theory calculations we have systematically studied the R2M14B (R = lanthanides from La to Lu; M = Mn, Fe, Co, and Ni) compounds with the isomorphic structure of Nd2Fe14B. The results show that for rare-earth elements, Pr is the most suitable choice for considering as an alternative of Nd. As for the substitution of Fe in Nd2Fe14B by other transition-metal elements, Co is much more suitable than Mn and Ni because the latter two result in too significant reduction of the magnetic moment.
- Address: Fuzhou High & New Technology Industrial Zone, Shangjie, Minhou, Fuzhou, Fujian 350108, China
- Tel: (86)-591-63173769, 63173770
- E-mail: cjsc@fjirsm.ac.cn