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Facile Synthesis of FePS3 Nanosheets@MXene Composite as a High-Performance Anode Material for Sodium Storage 被引量:5
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作者 Yonghao Ding Yu Chen +4 位作者 Na Xu Xintong Lian Linlin Li Yuxiang Hu Shengjie Peng 《Nano-Micro Letters》 SCIE EI CAS CSCD 2020年第4期109-120,共12页
Searching for advanced anode materials with excellent electrochemical properties in sodium-ion battery is essential and imperative for next-generation energy storage system to solve the energy shortage problem.In this... Searching for advanced anode materials with excellent electrochemical properties in sodium-ion battery is essential and imperative for next-generation energy storage system to solve the energy shortage problem.In this work,two-dimensional(2D)ultrathin FePS3 nanosheets,a typical ternary metal phosphosulfide,are first prepared by ultrasonic exfoliation.The novel 2D/2D heterojunction of FePS3 nanosheets@MXene composite is then successfully synthesized by in situ mixing ultrathin MXene nanosheets with FePS3 nanosheets.The resultant FePS3 nanosheets@MXene hybrids can increase the electronic conductivity and specific surface area,assuring excellent surface and interfacial charge transfer abilities.Furthermore,the unique heterojunction endows FePS3 nanosheets@MXene composite to promote the diffusion of Na^+ and alleviate the drastic change in volume in the cyclic process,enhancing the sodium storage capability.Consequently,the few-layered FePS3 nanosheets uniformly coated by ultrathin MXene provide an exceptional reversible capacity of 676.1 mAh g^−1 at the current of 100 mA g^−1 after 90 cycles,which is equivalent to around 90.6% of the second-cycle capacity(746.4 mAh g^−1).This work provides an original protocol for constructing 2D/2D material and demonstrates the FePS3@MXene composite as a potential anode material with excellent property for sodium-ion batteries. 展开更多
关键词 ANODE COMPOSITE feps3 nanosheets MXene Sodium-ion battery
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Pulse generation of erbium-doped fiber laser based on liquid-exfoliated FePS3
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作者 Qing Yin Jin Wang +8 位作者 Xin-Yao Shi Tao Wang Jie Yang Xin-Xin Zhao Zhen-Jiang Shen Jian Wu Kai Zhang Pu Zhou Zong-Fu Jiang 《Chinese Physics B》 SCIE EI CAS CSCD 2019年第8期172-178,共7页
As a preferable material in the field of photo-detection and catalysis,the characteristics of FePS3 in broad wavelength range have been proven by many experimental studies.However,FePS3 has not been used as a saturabl... As a preferable material in the field of photo-detection and catalysis,the characteristics of FePS3 in broad wavelength range have been proven by many experimental studies.However,FePS3 has not been used as a saturable absorber(SA)in fiber lasers yet.We propose and demonstrate the generation of a single wavelength and dual-wavelength based on an Er-doped fiber laser(EDFL)at 1.5μm by using an innovative FePS3 saturable absorber for the first time.The result shows that a stable passively Q-switched pulse can be generated,which demonstrates that the new two-dimensional(2D)material FePS3 served as SA provides a valid method to realize passively Q-switched laser.In addition,we achieve the output of the dual-wavelength pulse by properly rotating the polarization controller.To the best of our knowledge,the dual-wavelength pulse EDFL could be applied in biomedicine,spectroscopy,and sensing research. 展开更多
关键词 FIBER LASER Q-SWITCHED feps3
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Density Functional Theory Calculations for the Evaluation of FePS3 as a Promising Anode for Mg Ion Batteries
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作者 Yu Cao Fusheng Pan +2 位作者 Huili Wang Zhanxu Yang Jie Sun 《Transactions of Tianjin University》 EI CAS 2020年第4期248-255,共8页
FePS3,a classical 2D layered material with transition metal phosphorous trichalcogenides,was investigated as an anode material for Mg ion batteries.We used density functional theory to calculate the Mg storage propert... FePS3,a classical 2D layered material with transition metal phosphorous trichalcogenides,was investigated as an anode material for Mg ion batteries.We used density functional theory to calculate the Mg storage properties of FePS3,such as Mg adsorption energy,theoretical specific capacity,average voltage,diffusion energy barriers,volume change,and electronic conductivity.The theoretical specific capacity of the FePS3 monolayer is 585.6 mA h/g with a relatively low average voltage of 0.483 V(vs.Mg/Mg^2+),which is favorable to a high energy density.The slight change in volume and good electronic conductivity of bulk FePS 3 are beneficial to electrode stability during cycling. 展开更多
关键词 Mg ion battery FePS 3 Density functional theory Anode material
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Crystallographic and magnetic properties of van der Waals layered FePS_3 crystal 被引量:2
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作者 Qi-Yun Xie Min Wu +4 位作者 Li-Min Chen Gang Bai Wen-Qin Zou Wei Wang Liang He 《Chinese Physics B》 SCIE EI CAS CSCD 2019年第5期202-205,共4页
The crystallographic and magnetic properties are presented for van der Waals antiferromagnetic FePS_3. High-quality single crystals of millimeter size have been successfully synthesized through the chemical vapor tran... The crystallographic and magnetic properties are presented for van der Waals antiferromagnetic FePS_3. High-quality single crystals of millimeter size have been successfully synthesized through the chemical vapor transport method. The layered structure and cleavability of the compound are apparent, which are beneficial for a potential exploration of the interesting low dimensional magnetism, as well as for incorporation of FePS_3 into van der Waals heterostructures. For the sake of completeness, we have measured both direct current(dc) and alternating current(ac) magnetic susceptibility.The paramagnetic to antiferromagnetic transition occurs at approximately T_N 115 K. The effective moment is larger than the spin-only effective moment, suggesting that an orbital contribution to the total angular momentum of the Fe^(2+) could be present. The ac susceptibility is independent of frequency, which means that the spin freezing effect is excluded.Strong anisotropy of out-of-plane and in-plane susceptibility has been shown, demonstrating the Ising-type magnetic order in FePS_3 system. 展开更多
关键词 feps3 VAN der WAALS CRYSTALS single CRYSTAL ANTIFERROMAGNETISM
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Raman spectroscopy investigation on the pressure-induced structural and magnetic phase transition in two-dimensional antiferromagnet FePS_(3)
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作者 Hong Zeng Tingting Ye +2 位作者 Peng Cheng Deyuan Yao Junfeng Ding 《Chinese Physics B》 SCIE EI CAS CSCD 2022年第5期547-552,共6页
The layered van der Waals antiferromagnetic Fe PS_(3) has received considerable attention because long range magnetic ordering can remain with single atoms layer,which offers potential applications in future ultrathin... The layered van der Waals antiferromagnetic Fe PS_(3) has received considerable attention because long range magnetic ordering can remain with single atoms layer,which offers potential applications in future ultrathin devices.Here,we perform Raman spectroscopy to systematically explore the variations of lattice vibration and crystal structure under pressure up to 18.9 GPa.We observe two structural phase transitions at approximately 4 GPa and 13 GPa,respectively.Moreover,by monitoring spin-related Raman modes,we demonstrate a pressure-induced magnetic structure transition above 2 GPa.These modes disappear accompanying the second structural phase transition and insulator-to-metal transition(IMT),indicating the suppression of long-range magnetic ordering,in agreement with earlier neutron powder diffraction experiments. 展开更多
关键词 feps3 layered magnetic materials high pressure Raman spectroscopy
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团簇Co_(3)FeP光谱的预测分析 被引量:18
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作者 毛智龙 方志刚 +3 位作者 侯欠欠 王倩 许友 宋静丽 《江西师范大学学报(自然科学版)》 CAS 北大核心 2022年第1期81-86,共6页
为了对团簇Co_(3)FeP的光谱进行预测分析,采用密度泛函理论在B3LYP/def2-tzvp的量化水平下,对团簇Co_(3)FeP进行理论研究,获得4种优化构型.从红外光谱图、拉曼光谱图、偶极矩和极化率4个方面对其结构及相关规律进行了深入研究和预测,得... 为了对团簇Co_(3)FeP的光谱进行预测分析,采用密度泛函理论在B3LYP/def2-tzvp的量化水平下,对团簇Co_(3)FeP进行理论研究,获得4种优化构型.从红外光谱图、拉曼光谱图、偶极矩和极化率4个方面对其结构及相关规律进行了深入研究和预测,得出如下研究结论:所有构型均为C_(1)对称,构型1^((3))的能量最低;构型的拉曼活性和红外活性均受其自旋多重度和几何形态的影响;构型1^((1))和2^((1))在红外光谱图和拉曼光谱图中的分布趋势相似;相比于单重态构型而言,构型1(3)在红外光谱图和拉曼光谱图中的最高峰和次高峰分别发生了蓝移和红移. 展开更多
关键词 团簇Co_(3)FeP 密度泛函理论 红外光谱 拉曼光谱
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团簇Co_(3)FeP的成键方式与磁性 被引量:1
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作者 毛智龙 方志刚 +1 位作者 吕孟娜 井润田 《材料科学与工艺》 CAS CSCD 北大核心 2023年第1期49-56,共8页
为研究非晶态合金Co-Fe-P体系的成键方式及磁性,在较高的量子化学水平下,利用密度泛函理论,以团簇Co3FeP为局域模型展开研究,结果发现:团簇的自旋多重度和几何形态均会影响其成键杂化方式和磁性;团簇Co3FeP中存在pd^(2)、s^(2)p^(2)d3、... 为研究非晶态合金Co-Fe-P体系的成键方式及磁性,在较高的量子化学水平下,利用密度泛函理论,以团簇Co3FeP为局域模型展开研究,结果发现:团簇的自旋多重度和几何形态均会影响其成键杂化方式和磁性;团簇Co3FeP中存在pd^(2)、s^(2)p^(2)d3、p^(2)d、p^(3)d、p^(3)、pd3杂化,其中Co-Fe键主要由Co3d和Fe3d、Co4p和Fe4p形成的d^(2)和p^(2)杂化组成;Co-P键主要是Co3d和P3p形成的pd杂化;Fe-P键主要是Fe3d和P3p形成的pd杂化。Co原子和Fe原子在提供磁性时,相互制衡。综合来看,d轨道对团簇Co3FeP的成键方式和磁性有着重要影响。 展开更多
关键词 团簇Co_(3)FeP 密度泛函理论 成键方式 态密度 磁性
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团簇Co_(3) FeP异构化反应的热力学与动力学研究 被引量:1
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作者 毛智龙 方志刚 +2 位作者 秦渝 许友 侯欠欠 《北京化工大学学报(自然科学版)》 CAS CSCD 北大核心 2021年第5期24-32,共9页
为了寻找团簇Co_(3)FeP的稳定性、结构和内部作用力等规律,利用密度泛函理论,在B3LYP/Lanl2dz的量化水平下对团簇Co_(3)FeP进行理论计算,得到5种优化构型,并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进... 为了寻找团簇Co_(3)FeP的稳定性、结构和内部作用力等规律,利用密度泛函理论,在B3LYP/Lanl2dz的量化水平下对团簇Co_(3)FeP进行理论计算,得到5种优化构型,并从化学反应热力学与动力学的角度对其异构化反应中的反应物、过渡态和生成物进行了讨论分析。结果表明,所有构型均为C1对称且构型的空间结构对其熵值有影响;构型的稳定性主要由金属原子与非金属原子所决定,并且在常温常压下构型1^((3))、2^((3))和3^((3))可以稳定存在,是大部分异构化反应的最终产物。因此,在实际材料的开发中,不仅需要注意金属原子与非金属原子之间的作用力以确保构型的稳定性,还应首先考虑对稳定构型1^((3))、2^((3))和3^((3))进行相关研究。 展开更多
关键词 团簇Co_(3)FeP 密度泛函理论 范特霍夫方程 过渡态理论 阿伦尼乌斯公式
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团簇Co_(3)FeP催化活性位点的研究
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作者 毛智龙 方志刚 +2 位作者 井润田 许友 侯欠欠 《安徽工业大学学报(自然科学版)》 CAS 2021年第3期268-274,共7页
以团簇Co_(3)FeP为局域结构模型,在B3LYP/Lan12dz量子化学水平下,利用拓扑学原理和密度泛函理论分别对团簇Co_(3)FeP三重态和单重态的初始构型进行全参数的优化和频率计算,得到4种单重态优化构型和5种三重态优化构型;利用前线轨道理论... 以团簇Co_(3)FeP为局域结构模型,在B3LYP/Lan12dz量子化学水平下,利用拓扑学原理和密度泛函理论分别对团簇Co_(3)FeP三重态和单重态的初始构型进行全参数的优化和频率计算,得到4种单重态优化构型和5种三重态优化构型;利用前线轨道理论和库普曼斯定理研究构型的几何形态和自旋多重度对团簇Co_(3)FeP催化活性的影响。结果表明:构型的几何形态和自旋多重度影响团簇Co_(3)FeP的催化活性,除构型1(3),2(3)和3(3)外,其余构型易催化底物中含有亲电试剂的反应;所有优化构型中,构型3(3)的催化活性最好,Co是团簇Co_(3)FeP唯一有效的催化活性位点。 展开更多
关键词 团簇Co_(3)FeP 密度泛函理论 前线轨道理论 催化活性 库普曼斯定理
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Preparation of Fe_2P/Al_2O_3 and FeP/Al_2O_3 catalysts for the hydrotreating reactions 被引量:3
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作者 Yamei Yuan Jiayou Zhang +2 位作者 Hui Chen Qiumei Hou Jianyi Shen 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2019年第2期116-121,共6页
A 60%Fe/Al_2O_3 catalyst was prepared by the co-precipitation method.It was reduced by H_2 to produce metallic Fe,which was then sulfided by CS_2 to Fe_(0.96) S and Fe_3S_4 or phosphided by triphenylphosphine(PPh3) in... A 60%Fe/Al_2O_3 catalyst was prepared by the co-precipitation method.It was reduced by H_2 to produce metallic Fe,which was then sulfided by CS_2 to Fe_(0.96) S and Fe_3S_4 or phosphided by triphenylphosphine(PPh3) in liquid phases to Fe2 P and Fe P.It was found that the iron sulfides(Fe0.96 S and Fe_3S_4) exhibited the low activity for the hydrodesulfurization(HDS) reactions.The HDS activity was also low on the Fe(metal)/Al_2O_3 and Fe_2 P/Al_2O_3 catalysts since they were converted into Fe0.96 S and Fe_3S_4 during the HDS reactions.In contrast,the FeP/Al_2O_3 was found to be stable and active for the HDS reactions.In particular,Fe P/Al_2O_3 possessed significantly smaller Fe P particles than Fe P/C,leading to the significant higher HDS activity of FeP/Al_2O_3 than Fe P/C. 展开更多
关键词 Fe2P/Al2O3 CATALYST FeP/Al2O3 CATALYST Liquid phase phosphidation PPh3 HYDROTREATING REACTIONS
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团簇Co_(3)FeP催化析氢
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作者 毛智龙 方志刚 +1 位作者 秦渝 吴庭慧 《化学研究与应用》 CAS CSCD 北大核心 2022年第4期730-737,共8页
为研究非晶态合金Co-Fe-P三元体系催化析氢的性能,以团簇Co_(3)FeP为局域模型,利用密度泛函理论和前线轨道理论,在B3LYP/Lan12dz的量化水平下,对团簇Co_(3)FeP的热力学稳定性和在催化水解析氢的两步反应过程中的催化性能进行分析。结果... 为研究非晶态合金Co-Fe-P三元体系催化析氢的性能,以团簇Co_(3)FeP为局域模型,利用密度泛函理论和前线轨道理论,在B3LYP/Lan12dz的量化水平下,对团簇Co_(3)FeP的热力学稳定性和在催化水解析氢的两步反应过程中的催化性能进行分析。结果发现三重态构型能量较低且三角双锥-构型1^(3)的能量最低,三角双锥-构型3;催化析氢时能垒低,中间体结合能小。在所有优化构型中,三角双锥-构型1^(3)最稳定,三重态构型比单重态构型稳定且较容易合成;对于团簇的催化性能而言,三角双锥-构型3;不论是在第一步吸附反应中,还是在第二步脱附反应中,都有较好的催化活性。 展开更多
关键词 团簇Co_(3)FeP 密度泛函理论 热力学稳定性 前线轨道理论 催化析氢
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团簇Co_(3)FeP的热力学稳定性及电子性质
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作者 毛智龙 方志刚 +2 位作者 侯欠欠 吕孟娜 许友 《辽宁科技大学学报》 CAS 2021年第4期258-262,279,共6页
以团簇Co_(3)FeP为非晶态合金Co-Fe-P三元体系的局域模型,研究其热力学稳定性和电子性质。团簇Co_(3)FeP共有9种优化构型,分别为平面五边形、三角双锥型和戴帽三棱锥型,其中单重态4种、三重态5种。构型1(3)的热力学稳定性最好,三重态比... 以团簇Co_(3)FeP为非晶态合金Co-Fe-P三元体系的局域模型,研究其热力学稳定性和电子性质。团簇Co_(3)FeP共有9种优化构型,分别为平面五边形、三角双锥型和戴帽三棱锥型,其中单重态4种、三重态5种。构型1(3)的热力学稳定性最好,三重态比单重态的热力学稳定性好。Co原子易得到电子,P原子易失去电子,构型2(1)的电子转移能力最强。在Co原子和Fe原子内部,电子由4s轨道流向3d和4p轨道,且4s轨道对Co原子和Fe原子的电子转移贡献最大,构型的重态对Fe原子得失电子有影响。在P原子内部,电子由3s轨道流向3p和3d轨道,且3s轨道对P原子的电子转移贡献最大。 展开更多
关键词 团簇Co_(3)FeP 密度泛函理论 热力学稳定性 电子性质
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Synthesis, structural characterization and magnetic property of nanocomposite materials: Intercalation compounds of FePS_3 with 1,10-phenanthroline or 2,2'-bipyridine
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作者 陈兴国 杨楚罗 +3 位作者 秦金贵 YAKUSHI Kyuya NAKAZAWA Yasuhiro ICHIMURA Kenji 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2000年第4期510-515,共6页
Two new intercalation compounds Fe0.90PS3(phen)0.41 (1) (phen stands for 1,10-phenanthroline including a part of 1, 10-phenanthroline H+) and Fe0.83PS3(bipy)0.34 (2) (bipy stands for 2,2'-bipyridine H+ ) were synt... Two new intercalation compounds Fe0.90PS3(phen)0.41 (1) (phen stands for 1,10-phenanthroline including a part of 1, 10-phenanthroline H+) and Fe0.83PS3(bipy)0.34 (2) (bipy stands for 2,2'-bipyridine H+ ) were synthesized by the reaction of the layered FePS, with 1,10-phenanthroline or 2,2'-bipyridine in the presence of anilinium chloride. They were characterized by elemental analyses, powder X-ray diffraction (XRD), infrared spectroscopy. The lattice spacing of the intercalate was expanded by 0.90 nm for Fe0.90PS3(phen)0.41 and 0.57 nm for Fe0.83PS3(bipy)0.34 withrespect to the pristine FePS3, indicating that the ring plane of the vips is perpendicular to the layer of the host. The UV-vis absorption spectra of the filtrate in preparation of the intercalates indicate that 1, 10-phenanthroline or 2,2'-bipyridine also acts as a complexing agent to remove intralamellar Fe2+ ions into the solution during intercalation. The magnetic properties of 1 and 2 were studied. 展开更多
关键词 INTERCALATION feps3 1 10-PHENANTHROLINE 2 2'-bipyridine magnetic property
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