Co掺杂对单斜LiMnO_2结构与性能的影响

采用基于密度泛函理论的第一性原理计算方法研究Co掺杂对单斜LiMnO2结构与性能的影响.结果表明:Co掺杂可缩短阴阳离子间的距离、抑制Jahn-Teller畸变、减小材料的绝缘带隙;掺杂体系中Co3+的电子组态为t62geg0,处于非自旋态,Mn3+的电子组态为t23geg1,处于高自旋态,由于过渡金属原子与氧原子间存在较强的共价相互作用,因此该掺杂体系并非理想的离子晶体.     

氰基胍分子结构的研究

通过硫脲与氯乙酸反应制备了氰基胍,由红外光谱分析得出产物有氰基胍的特征峰并用四圆衍射仪测得了其结构。结果表明,该晶体属单斜晶系,空间群为C2/c,晶体学参数为:a=1.4978(2)nm,b=0.4497(1)nm,c=1.3109(2)nm;α=90°,β=115.37(1)°,γ=90°;V=0.7978(2)nm~3,Z=8,D_C=1.400g·cm~(-3),μ=1.04cm~(-1),F(000)=352;最终偏离因子R=0.0387,ωR=0.1075.     

草酸钙结石结构中“菱形”晶体的性质——用弗氏台测定草酸钙结晶的光学常数

偏光显微镜下草酸钙晶体被描述为哑呤状、颗粒状、信封状或菱形状晶体,并把菱形结晶一直认为是二水草酸钙。有关其分类问题仍有争论。本文用弗氏台测定了结石中草酸钙的各种晶体形态的光学特征性常数和光率体成分(晶面夹角、晶棱与光学主轴之间关系,2V)。证实二水草酸钙属于中级晶族,四方晶系,晶体的形态是扁平四方双锥(信封状),一水草酸钙是低级晶族,单斜晶系,形态是斜方柱。本研究发现菱形晶属于一水和二水草酸钙的中问晶体,菱形晶有两种晶体形式,单锥和双锥的结晶形式,菱形晶不是二水草酸钙。     

Molecular dynamics simulation of ethene adsorption, polarization and diffusion in three kinds of zeolites

Molecular dynamics (MD) simulation was performed to study ethene adsorption, polarization and diffusion in orthorhombic and monoclinic MFI and H[AI]ZSM-5 at 300 K. The results show that the interaction between ethene molecule and orthorhombic MFI is the strongest. Ethene molecules possess relatively low energy in the lattice of orthorhombic MFI. The existence of Al and Bronsted H atoms in the framework of H[AI]ZSM-5 can lower the energy of adsorbed ethene molecules. At the edges of intersections of channels, especially those near Al sites, ethene molecules are polarized most. Ethene molecules prefer the locations at the centers of channel intersections. The diffusion coefficients of ethene in the lattices of orthorhombic, mono-clinic MFI and H[AI]ZSM-5 are 2.7 × 10-9, 2.1×10-9, 1.6 × 10-9 m2·s-1, respectively. The infrared spectrum of ethene in the framework of H[AI]ZSM-5 shows five vibration peaks ( v10, v7, vl2, v11 and v9), which is consistent with the experimental result.     

单斜相SrAl2Si2O8陶瓷的烧结及其对Sr的固化

Monoclinic SrAl₂Si₂O₈ ceramics for Sr immobilization were prepared by a liquid-phase sintering method. The sintering temperature, mineral phase composition, microstructure, flexural strength, bulk density, and Sr ion leaching characteristics of the SrAl₂Si₂O₈ ceramics were investigated. A crystalline monoclinic SrAl₂Si₂O₈ phase formed through liquid-phase sintering at 1223 K. The introduction of four flux agents (B₂O₃, CaO·2B₂O₃, SrO·2B₂O₃, and BaO·2B₂O₃) to the SrAl₂Si₂O₈ ceramics not only reduced the densification temperature and decreased the volatilization of Sr during high-temperature sintering but also impacted the mechanical properties of the ceramics. Product consistency tests showed that the leaching concentration of Sr ions in the sample with flux agent B₂O₃ was the lowest, whereas that of Sr ions in the sample with flux agent BaO·2B₂O₃ was the highest. These results show that the leaching concentration of Sr ions depends largely on the amorphous phase in the ceramics. Meanwhile, the formation of mineral analog ceramics containing Sr is an important factor to improve Sr immobilization.     

镁固态电池

以层状结构的三硫化铌、二硫化钼、二硫化钨、五氧化二钒作为阴极材料，镁改型蒙脱石作为固体电解质，镁片作为阳极组装成镁固态电池。电池的开路电压在１．８６～２．１０Ｖ。电池以５０μＡ电流进行恒电流放、充电循环。讨论了不同次微结构蒙脱石固体电解质及复合阴极组份对电池性能影响。