锂离子电池正极材料第一原理计算研究

利用第一原理计算方法可分析和预测锂-金属氧化物电池正极材料在Li离子嵌入脱出过程中的电势和稳定性等性能。本文详细介绍了第一原理计算方法的理论背景以及目前LiCoO2正极材料计算研究的现状。利用此方法对LiNiO2及多组分材料掺杂进行研究是今后工作的重点。     

Effect of annealing treatment on electrochemical property of LiNi0.5Mn1.5O4 spinel

LiNi0.5Mn1.5O4 was prepared under different cooling conditions. The electrochemical properties of LiNi0.5Mn1.5O4 prepared under different cooling conditions were investigated. The results show that LiNi0.5Mn1.5O4 synthesized with or without annealing treatment has similar X-ray diffraction patterns that can be indexed to cubic spinel structure. The mass loss occurring above 650℃ during the heating process can be mostly gained during the cooling process. LiNi0.5Mn1.5O4 synthesized with an annealing treatment exhibits almost one voltage plateau at around 4.7 V and higher capacity with a quick fading upon cycling, whereas LiNi0.5Mn1.5O4 synthesized without annealing treatment shows two voltage plateaus at around 4.1 and 4.7 V and superior capacity retention upon cycling both at rates of 1/7C and 1 C, though the capacity is not high.     

Synthesis and electrochemical properties of Th-doped LiMn2O4 powders for lithium-ion batteries

To improve the cycle performance of eco-friendly and cost-effective spinel LiMN2O4 as the Li secondary batteries, the Th-doped LiThxMn1-xO4 spinel powers were synthesized by solid-state method. The starting materials, Li2CO3,MnO2 and Th(NO3)4·4H2O, were mixed uniformly using a traditional ball milling, which resulted in a uniform particle size distribution in the mixed powers. Tests of X-ray diffraction, SEM, impedance spectra and charge-discharge were carried out for LiThxMn1-xO4 cathode materials. Results show that the synthesized LiTh0.01Mn1.99O4 material exhibits standard spinel structure, regular particle morphology and excellent property of charge-discharge for big current. The capacity retention of the material modified by doping Th is more than 85.1% of the first discharge specific capacity of 111.5 mAh·g -1 after 20 cycles at the current rate 1C, while the pristine LiMN2O4 is only 57% of the first discharge specific capacity of 110.2 mAh·g-1 after the same cycles at the same current rate.     

锂电极表面膜的组成和阻抗行为

介绍了锂电池中锂电极的表面膜的组成和阻抗行为，并根据其表面膜的阻抗行为提出了电化学模型。     

Effect of MoS2 morphology on the HDS activity of hydrotreating catalysts

We have applied near-edge X-ray absorption fine structure (NEXAFS) to characterize the surface and bulk properties of Li_xNi_1–xO catalysts. In our experimental set-up, NEXAFS spectra of powder materials could be obtained by measuring the intensity of either electron-yield or fluorescence-yield. While the electron-yield method is sensitive only to the top few atomic layers, the fluorescence-yield method can detect species up to a few thousands angstroms deep into the bulk structure. The ability to distinguish surface and bulk compositions is demonstrated in studies of a number of Li_0.5Ni_0.5O samples, of which the surface compositions vary as a function of preparation procedures. In addition, NEXAFS investigations following the reaction of Li_xNi_1–xO with CH₄ have also been carried out and the results indicate that the initial surface reaction intermediates are Li₂CO₃.     

废旧电池中有价金属回收利用探讨

随着中国经济的稳步发展和投资环境的不断优化,中国已成为电池的制造和消费大国,每年产生数亿只废旧电池。对废旧电池的回收利用已成为全社会关注的问题。介绍了废旧电池中有价金属的回收利用方法,着重介绍了锂离子二次电池正极材料有价金属的回收利用方法。指出,中国商品化的正极材料只有钴酸锂（LiCoO2）,这种正极材料钴含量高,且钴价值高,并且回收工艺可行,因此,从钴酸锂正极材料中回收钴等有价金属,对发展中国的循环经济具有重要意义。同时介绍了锂离子二次电池正极材料的研究现状。     

3,5-二羟基苯甲醇的简便合成方法

以３，５ 二羟基苯甲酸为原料，经酯化、酰化、硼氢化锂还原等改进步骤合成了３，５ 二羟基苯甲醇，总收率达７５％，提供了一条较为简便的适合于工业化生产的合成方法。     

不同养护方式对水泥-锂渣浆体水化程度影响

为了分析水泥-锂渣浆体的水化程度, 采用高温煅烧法测试各龄期的化学结合水, 结果发现:水泥-锂渣浆体的化学结合水量随龄期的延长而增加, 水化3 d和7 d时能达到水化90 d时的60%和80%。高温养护、碱激发、高温和碱激发均能提高锂渣复合水泥基材料早期的化学结合水量, 最高可达3~4倍, 提高的幅度依次为碱激发和高温养护＞碱激发＞高温养护＞标准养护。高温和复合环境养护也能提高水泥的水化程度, 1~28 d内, 锂渣掺量在40%以内时, 水泥水化程度相对指数(ψ值)均大于1;掺量为60%时, ψ值均小于1。综上, 高温养护、碱激发、高温和碱激发均能提高锂渣和水泥的水化程度, 高温和碱激发复合作用时较为显著。     

Zn:Fe:LiNbO3单晶的坩埚下降法生长及其成分研究

通过优选合适的化学原料，用坩埚下降法生长出了无宏观缺陷的Zn：Fe：LiNbO3(Zn：Fe：LN)单晶。生长的工艺参数是：用微凸生长界面生长，生长速度为1～3mm／h，温度梯度为20～30℃／cm。用X射线衍射及DTA对晶体进行了分析；测定了晶体的吸收光谱。结果表明：所有Zn：Fe：LN晶体中的Fe^2 浓度沿生长方向增加；掺杂3％ZnO(摩尔分数)的Zn：Fe：LN单晶中的Fe^2 浓度沿生长方向的变化量比掺杂6％ZnO的大。从坩埚下降法的温场特点、晶体的热处理过程、环境气氛，以及ZnO组分对Fe离子的排斥作用解释了产生Fe^2 离子浓度变化的原因。     

聚丙烯酸锂的合成与性能

研制了一种新型阳离子导电聚合物—聚丙烯酸锂 (PAALi) ,分子量在 2 0 ,0 0 0～4 0 0 ,0 0 0范围内 ,室温离子电导率为 10 - 8～ 10 - 9S·cm- 1;研究了聚合条件对产率的影响 ;探讨了分子量、锂离子含量、温度对其离子导电率的影响。