共查询到20条相似文献，搜索用时 593 毫秒
1.
磷化铜由于其高理论容量和资源丰富等优点,逐渐成为一种拥有发展前景的新型锂离子电池负极材料.但其在充放电过程中存在着严重的体积膨胀和团聚问题,导致其循环性能差、倍率性能低.为此,我们利用水热法和低温磷化法合成了磷化铜/还原氧化石墨烯(Cu3P/rGO)复合材料,并对其物化特性和储锂性能进行了表征与测试.结果表明,rGO的修饰复合能够有效提高Cu3P的电化学性能,为发展新型锂离子电池负极材料提供实验与理论指导. 相似文献
2.
引导和构建结构决定性质的教学思想,理解结构与化学反应性能的关系.通过氨基取代直链型脂肪族羧酸化合物的空间构象和电子结构分析,在α-氨基癸酸中,(1)-αC-C键自由旋转能垒8.425 1kcal/mol,-αC-N键自由旋转能垒14.042 3kcal/mol,高能构象时分子极性较大,为化学反应活性构象;(2)碳原子电荷密度受到氨基的影响,随着氨基取代位置n增加,-αC、-βC、-γC等碳原子负电荷密度减少;(3)氨基酸的体系能E随氨基与羧基有位置n的关系具有E=-594.804-0.005ln(n)(2≤n≤10),给予阐述. 相似文献
3.
利用密度泛函理论的赝势平面波方法对 Mg2Si 晶体的结构进行了几何优化,在优化的基础上对电子结构、弹性常数与热力学性质进行了第一性原理计算．结果得到 Mg2Si 是一种带隙为 0.2846eV 的间接带隙半导体;其导带主要以 Mg 的 3p、3s 与Si 的 3p 态电子构成;弹性常量 C11= 114.39GPa、C12= 22.45GPa、C44= 42.78GPa;零温度与零压下的德拜温度为 676.4K．运用线性响应方法确定了声子色散关系,得到 Mg2Si 的等容热容、德拜温度、焓、自由能、熵等热力学函数随温度变化的关系． 相似文献
4.
成功制备了氧缺陷型Sb2O3-x/rGO复合材料.与纯Sb2O3材料相比,Sb2O3-x/rGO复合材料颗粒尺寸大大减小,导电性能得到提高,作为锂离子电池的负极材料,具有更高的可逆能力、更好的循环稳定性和良好的倍率性能.在电流密度为100 mAh·g^-1的情况下,Sb2O3-x/rGO复合材料的初始放电容量可达1336.6 mAh·g^-1.即使经过50次充放电循环后,其充放电容量依然可以保持在405.8 mAh·g^-1. 相似文献
5.
利用Xα方法研究了氧化物La2-yBayCuO4的电子结构．研究结果显示,Ba掺杂对氧化物La2-yBayCuO4的电子态密度分布和能带结构有重要影响：（1）掺杂使由原来导电类型相反的两个基元组成的反铁磁绝缘体La2-yBayCuO4,变成了由导电类型相同的两个基元组成的超导体La2-yBayCuO4（2）掺杂使能带显著展宽,使电子态密度在Fermi面附近显著增大,并且d电子的贡献成为主要成分,而S电子的贡献却很小．说明高温超导主要是d波配对机制,S波配对是次要的,自旋涨落交换耦合可能是产生d波配对的主要原因．（3）Ba掺杂使Ba的电负性增强,O的电负性减弱,使La—O层、Cu—O层中的离子键、共价键特征演变成金属键特征,且使原团簇La8CuO6中Cu—O层由原来的接受电子特征变成提供电子的特征． 相似文献
6.
通过甘氨酸-硝酸盐（GNP）法合成了Ce0.8Sm0.2O1.9-δ-La0.9Sr0.1Ga0.8Mg0.2O3-δ（SDC-LSGM）复合电解质.采取共燃烧法制备了一系列不同质量百分比的复合粉体以提高这2种粉体的混和均匀度.通过XRD和SEM分析了复合电解质的物相和结构,并且采用直流四端子法和交流阻抗谱研究分析了复合电解质的氧离子电导率.SDC与LSGM的最佳混合质量比为8∶2,其电导率在800℃时为0.113S/cm,而电导活化能仅为0.620eV.交流阻抗谱显示,随着温度的降低,晶界电阻是复合电解质氧离子传输的主要障碍,在SDC中掺入一定量的LSGM不仅可以减少电解质的电子传导,还能改善电解质中晶粒与晶界微观结构,有助于氧离子传导性能的提高. 相似文献
7.
将PSIM仿真软件引入数字电子技术课程的课堂教学中,使用PSIM仿真软件对数字电子技术的JK触发器级联电路、采样保持电路、A/D转换电路进行软件仿真实践教学,使学生在课堂学习过程中能够看到具体仿真数据及仿真波形,并与理论分析数据对比,更好地理解教学内容。 相似文献
8.
徐世林 《商丘职业技术学院学报》2008,7(2):100-102
LiFePO4是一种用于锂离子二次电池的潜在正极材料．LiFePO4微粒通过简单的共沉淀方法合成,为了增加其电子导电率,在水中用硝酸银溶液对LiFePO4进行包覆．粒子表面高分散的银提高了电子导电率和容量．不同电流密度下银包覆LiFePO4的电化学性能和其他高导电率的LiFePO4是相似的．银包覆是一种保持容量的有效方法,甚至在高的电流密度下也是如此． 相似文献
9.
运用密度泛函理论平面波超软赝势,对镁离子掺杂的钙铝氧化物磷光体（Mg0．5Ca0．5Al2O4）的电子结构和光学性质进行了计算．计算结果表明,杂质的引入使材料的带隙降低了0．43 eV,光学吸收范围展宽,吸收强度增大,在低能吸收区出现一个额外吸收峰．对电子结构的分析表明,杂化了的Ca3d轨道与O2p轨道的强相互作用占据着导带底部,镁杂质能级进入导带靠近导带底部是决定掺杂材料光学性质的主要因素． 相似文献
10.
掺镍镁铝尖晶石电子和光学性质的理论计算 总被引：1，自引：0，他引：1
采用密度泛函理论的平面波赝势方法（PW—USP）和广义梯度近似（GGA）,对替代式0．086％摩尔浓度掺杂的镁铝尖晶石（Ni：MgAl2O4）的电子和光学性质进行了计算．研究结果表明掺镍镁铝尖晶石是具有2．94eV的窄带隙半导体材料．镍掺杂具有使镁铝尖晶石在费米面附近产生杂质能级,导致光学带隙明显减小的特殊作用．通过分析掺杂晶体的光学性质发现,由于杂质镍的引入,使得可见光及近红外光谱区的吸收明显增强,而这归因于镍3d电子t2g和eg轨道间的d-d跃迁,结果与实验符合较好． 相似文献
11.
Many international scholarships aim for national development outcomes, including reforms in government—an institution central to catalyzing social change on a national level. This paper examines alumni trajectories from one program whose graduates were expected to advance social justice at home. Focusing on Ghana and Nigeria, this research compares (a) alumni perceptions of home country governance and government employment and (b) its influence on alumni pathways. Results emphasize the importance of specific contextual factors identified by alumni, such as perceptions of government efficacy and workplace conditions, that influence their decisions to pursue government employment. Findings inform governments and scholarship funders, especially those aiming for government capacity building or social justice reform. 相似文献
12.
Cao Zongjie Liu Huitian Huang Wenlong Chen Peng Liu Yuansheng Yu Yu Shan Zhongqiang Meng Shuxian 《天津大学学报(英文版)》2020,26(1):13-21
The practical application of silica-based composites as an alternative to commercial graphite anode materials is hampered by their large volumetric expansion,poor conductivity,and low Coulombic efficiency.In this work,a novel silica/oxidized mesocarbon microbead/amorphous carbon(SiO_2/O'MCMB/C) hierarchical structure in which SiO_2 is sandwiched between spherical graphite and amorphous carbon shell was succes sfully fabricated through hydrogen bonding-assisted self-assembly and post-carbon coating method.The obtained three-layer hierarchical structure effectively accommodates the volumetric expansion of SiO_2 and significantly enhances the electronic conductivity of composite materials.Moreover,the outer layer of amorphous carbon effectively increases the diffusion rate of lithium ions and promotes the formation of stable SEI film.As a result,the SiO_2/O'MCMB/C composite exhibits superior electrochemical performance with a reversible capacity of 459.5 mA h/g in the first cycle,and the corresponding Coulombic efficiency is 62.8%.After 300 cycles,the capacity climbs to around 600 mA h/g.This synthetic route provides an efficient method for preparing SiO_2 supported on graphite with excellent electrochemical performance,which is likely to promote its commercial applications. 相似文献
13.
采用基于密度泛函理论的第一性原理平面波赝势方法研究了Au/SrTiO3(001)/Au异质结界面Y、Zr、Nb和Mo元素置换掺杂与电子传输相互作用的微观机制.通过分析各通道原子的电荷差分密度以及投影态密度,发现Au/SrTiO3(001)/Au中导电通道的开关状态对于不同界面掺杂金属元素差异明显.当Y和Zr分别置换界面层Ti(1)原子时,尽管界面电子态有局域化现象,但并没有改变理想界面模型导电通道的关闭状态;当Nb、Mo分别置换界面层Ti(1)原子时,电子掺杂效应使原来理想界面模型的导电通道从关闭状态转变为开放状态,从而提高了异质结界面体系的导电性能. 相似文献
14.
李美玲 《鞍山师范学院学报》2010,12(6):26-32
采用密度泛函理论对四面体掺杂的镁铝尖晶石的电子和光学性质进行了理论计算.研究结果发现,随Mn,Fe,Co的原子序数的增大,掺杂晶体上（下）自旋最高价带到杂质能级的间隙减小,掺杂离子和氧的积分强度增加;掺杂晶体的起吸收边均发生红移,在近红外区锰掺杂出现一个额外吸收带;铁、钴掺杂有两个额外吸收带,与实验结果一致. 相似文献
15.
The crucial point in calibrating soil water content using the technology of time domain reflectometry (TDR) is to establish the relationship between the apparent dielectric constant and the water content. Based on a database, which included 45 kinds of soil samples and 418 data points from our own test data and relevant literature, an empirical calibration equation is proposed. Additionally, the influence of soil type, dry density of soil, compaction energy, pore fluid conductivity, and temperature on the calculated result for water content was also analyzed. Results show that the equation can offer an error of ±0.05 g/g for most soils encountered in geotechnical engineering. However, the estimation error given by the empirical equation becomes significant for soils with dry density less than 1.3 g/cm3, so the equation was modified to consider the influence of dry density. Both of the empirical equations can be used to test gravimetric water content using the TDR method conveniently and efficiently without calibration. 相似文献
16.
Potassium-ion batteries (KIBs) are considered the next powerful potential generation energy storage system because of substantial potassium resource availability and similar characteristics with lithium. Unfortunately, the actual application of KIBs is inferior to that of lithium-ion batteries (LIBs), in which the finite energy density, ordinary circular life, and underdeveloped fabrication technique dominate the key constraints. Various works have recently been directed to growing novel anode electrodes with superior electrochemical capability. Noticeably, metals/metal oxides materials (e.g., Sb, Sn, Zn, SnO2, and MoO2) have been widely investigated as KIBs anodes because of high theoretical capacity, suggesting outstanding promise for high-energy KIBs. In this review, the latest research of metals/metal oxides electrodes for potassium storage is summarized. The major strategies to control the electrochemical property of metals/metal oxides electrodes are discussed. Finally, the future investigation foreground for these anode electrodes has been proposed.
相似文献17.
房丽敏 《广东教育学院学报》2009,29(5):63-67
采用基于密度泛函理论的第一性原理平面波超软赝势计算方法,研究了N掺杂SrTiO3体系的几何结构和电子结构．通过分析N位于不同掺杂位置的SrTiO3晶格几何结构和电子态密度的变化发现：N掺杂SrTiO3使得其晶格结构发生畸变,但是N杂质原子位于不同掺杂位置导致其最近邻原子的相对位置变化存在明显差异;N掺杂SrTiO3不仅导致其费米能级进入到价带中,而且使得其光学带隙窄化,从而提高了其光吸收性能．但是,位于不同掺杂位置的N杂质原子2P态电子对N掺杂SrTiO3体系整体电子结构变化的贡献作用明显不同,从而导致其光学带隙窄化程度存在明显差异． 相似文献
18.
从第一性原理出发,采用密度泛函理论（DFF）的杂化密度泛函B3LYP方法,在6—31G（d）全电子基组水平上对Mg6B14笼状结构团簇进行了结构优化和频率分析,同时对团簇的能隙、结合能等电子性质进行了分析,用自然键轨道（NaturalBondOrbital,NBO）方法分析了团簇的电荷布局特性和成键性质。结果表明,电荷从Mg原子上转移到B原子上,主要是位于环上的B原子之间成键。B原子主要是sp杂化形成的π键、大π键,Mg原子主要是S轨道参与成键。 相似文献
19.
Xue-ying QIN Jing-lun WANG Dao-ping TANG Yong-jin MAI Ling-zhi ZHANG 《浙江大学学报(A卷英文版)》2013,14(7):514-519
{3-[2-(2-methoxyethoxy) ethoxy]-propyl} triethoxysilane (TESM2) was synthesized and used as an electrolyte additive to improve the performances of lithium-ion batteries (LIBs). The electrochemical properties of the electrolyte (1 mol/L lithium hexafluorophosphate (LiPF6)/ethylene carbonate (EC):diethylene carbonate (DEC):dimethyl carbonate (DMC), 1:1:1) with different contents of TESM2 were characterized by ionic conductivity measurement, galvanostatic charge/discharge test of graphite/Li half cells, and electrochemical impedance spectroscopy. Both the cycling performances and C-rate capabilities of graphite/Li half cells were significantly improved with an optimized content of 15% TESM2 in the electrolyte. The graphite/Li half cell delivered a very high specific capacity of 370 mAh/g at 0.2C rate without any capacity loss for 60 cycles, and retained a capacity of 292 mAh/g at 2C rate. The solid electrolyte interphase (SEI) film on the surface of the graphite anode was investigated by scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS), indicating that TESM2 was effectively involved in the formation of SEI film on the surface of graphite. 相似文献
20.
Because of the different ways in which contact materials work, the basic requirements for silver metal oxide contact materials are different. They are anti-welded and anti-erosion when closed, anti-erosion when broken, and arc easily moved and have smaller contact resistance. In this paper, La2O3 is used as a stable oxide in contact material to replace CdO. A new type of Ag/SnO2-La2O3-Bi2O3 contact material is first obtained through using powder metallurgical method. Then electrical contact material parameter tester is used to test the electrical contact performance of the contact material. Through experiments, the arcing voltage and current curves, arcing energy curves, fusion power curves while broken and contact resistance while closed were obtained. Analysis of the results showed that the addition of La2O3 makes the contact material have the following advantages: smaller electrical wear, smaller arc energy, smaller contact resistance and arc is more easily extinguished. 相似文献