双层钙钛矿Sr2FeMoO6，Ba2FeMoO6的电磁性质研究

分析了双层钙钛矿结构的锰氧化合物Sr2FeMoO6,Ba2FeMoO6物相结构和电磁学性质,对巨磁阻效应进行了探讨,揭示了Sr2FeMoO6样品为半导体导电性,Ba2FeMoO6样品为金属导电性.     

针形锂电池CR425的研制

采用Li—MnO2电池材料和工艺制造CR425锂电池．重点对正极活性物质的加工制备及电池组装工艺进行了试验和改进．通过XRD试验测试了热处理前后电解二氧化锰(EMD)的结构，对制备的电池在不同温度下进行恒电流和恒电阻放电，并对贮存1周、3个月和6个月电池的开路电压、短路电流、内阻及放电容量进行了测试．结果表明，电池性能完全满足CR425锂电池的技术要求，可作为夜间钓鱼时的发光浮标或商务通用笔夜间使用时的照明电源．     

磷酸钙催化剂上二异丁基乙缩醛裂解法合成乙烯基异丁醚的研究

研究了在磷酸钙催化剂上二异丁基乙缩醛裂解制乙烯基异丁醚反应的活性和选择性，其中较好的催化剂是在500度焙烧的Ca3(PO4)2(1)。考察了工艺条件对反应结果的影响，表明在反应温度约300度，缩醛的LHSV＝1．0h^-1时得到最佳反应结果：转化率约98．6％，选择性接近100％，用TPD法测定了催化剂表面的酸度和碱度，并与活性和选择性进行了关联。     

微乳液介质中5''-硝基水杨基荧光酮光度法测定微量锰

研究了在混合微乳液介质中 ,Mn(Ⅱ) - 5’ -硝基水杨基荧光酮 (5’ -NSF)的显色反应 ,在pH =9.5～ 10 .5的硼砂缓冲体系中 ,Mn(Ⅱ)与 5’ -NSF形成 1∶2的紫红色配合物 ,ε548=1.4 4× 10 5L·mol- 1 ·mL- 1 ,锰质量浓度在 0～ 0 .2 8mg·L- 1 范围内服从比尔定律。该方法用于岩石矿物及水中微量锰的测定 ,结果满意     

硫酸锰深度净化的研究

对用锰粉去除工业硫酸锰中杂质进行了探讨实验,结果表明:控制反应温度90℃,锰粉加入量1.9%,反应时间4 h,静置时间48 h后,工业二级硫酸锰可净化达到肥料级、饲料级硫酸锰产品标准。     

Ab initio study of the effects of Ag/Mn doping on the electronic structure of LiFePO_4

Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x = 0―0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction be-tween Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse.     

Theoretical study on the lithium bond interaction of furan homologues C_4H_4Y (Y=O, S) with LiCH_3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.     

FEMD吸附水蒸汽的研究

采用静态吸附重量法研究了几种电解二氧化锰样品对水蒸汽的吸附,实验结果表明,样品经393.2K和523.2K处理2小时后,吸附水蒸汽的等温线外形类似于Ⅲ类吸附等温线。经523.2K处理2小时的样品,吸湿性低于经393.2K处理的样品。FEMD样品在常温下吸附后,并在低于50℃的温度下脱附2小时,反复进行10次,最后一次的吸附量相当于第一次吸附量的65％。     

2-Methoxybenzoyl phosphate: a new substrate for continuous fluorimetric and spectrophotometric acyl phosphatase assays

A new aromatic acyl phosphate, 2-methoxybenzoyl phosphate, has been synthesized. The compound shows an intrinsic fluorescence; it displays an intense emission band at 390 nm upon excitation in the near UV region. This band practically disappears after hydrolysis of the product. On the other hand, the product displays differences in the near UV absorption spectra measured before and after hydrolysis. The at 301 nm is 2720 M^–1 cm^–1, a value that is 4.3-fold higher than that of benzoyl phosphate (the usual substrate for acylphosphatase assay) at 283 nm. The main kinetic parameters of three different acylphosphatase molecular forms (the muscular isoenzyme and two subtypes of the organ common isoenzyme) were determined using both benzoyl phosphate and 2-methoxybenzoyl phosphate as substrates, and then compared. These kinetic data and the UV absorption and fluorescence properties of 2-methoxybenzoyl phosphate sugest that this compound has better substrate features than benzoyl phosphate, and can be used for both high sensitivity continuous fluorimetric and UV absorption spectrophotometric assays of acylphosphatase.     

P_2O_5对煤矸石水泥性能的影响

借助ＸＲＤ、ＳＥＭ、ＤＴＡ、化学分析、物理检验等测试手段．研究Ｐ２Ｏ５对煤矸石水泥熟料的煅烧性能、物理性能和水化性能的影响,结果表明：Ｐ２Ｏ５对上述性能均有一定的影响;Ｐ２Ｏ５是一种适用于该类水泥熟料煅烧的有效矿化剂,其效果优于氟、硫及其复合的矿化剂．但Ｐ２Ｏ５与其它元素复合时。效果并不理想。