Synthesis,Structural Characterization and Properties of Two Strontium Borates Constructed from Oxo Boron Clusters

Two strontium borates Sr₂[B₆O₉(OH)₄] (1) and Sr₂B₅O₉(OH)·H₂O (2), with acentric structures have been synthesized under hydro/solvothermal conditions. Compound 1 is reported for the first time in the strontium borates system, and it crystallizes in the monoclinic space group P2₁ with unit cell parameters a = 6.8445(5) Å, b = 8.7033(6) Å, c = 8.4632(6) Å, β = 100.581(6)°, V = 495.58(6) ų and Z = 2. Its structure consists of unusual borate layers of 3, 11-membered rings, which are interconnected via Sr–O ionic bonds and hydrogen bonds to generate a 3D supramolecular network. Compound 2 is a known strontium borate, crystallizing in the monoclinic space group C ₂ with a = 10.161 (13) Å, b = 7.965(4) Å, c = 6.393(11) Å, β = 128.0(2)°, V = 407.7(14) ų and Z = 2. Second-harmonic generation measurements on the powder samples reveal that 1 and 2 exhibits good SHG efficiency about 1.5 and 2 times that of KDP (KH₂PO₄) powder respectively.     

First-principle study of NO adsorption on the LaFeO3 (0 1 0) surface

The adsorption of NO molecule on the LaFeO₃ (0 1 0) surface was studied using first-principle calculations based on density functional theory. The calculated results indicate that the Fe-top site is the most favorable for NO adsorption. The N-O bond length, Mulliken charge, and the N-O vibration frequency of the NO molecule are discussed after adsorption. The analysis results of the density of the states show that when NO is adsorbed with the Fe-NO configuration, the bonding mechanism is mainly from the interaction between the NO and the Fe d orbit.     

富含吡啶氮-钴活性位点的三维多级大/介孔石墨烯作为高效可逆氧电催化剂用于可充电锌-空气电池

随着能源危机的日益严峻,能源的储存和转换越来越受到人们的重视.目前人们加以开发和利用的清洁能源主要包括太阳能、风能、氢能、地热能以及电化学能等.其中,燃料电池和金属-空气电池等作为电化学器件为电化学能的开发及可持续利用提供了条件.特别是金属-空气电池以电极电位较负的金属如镁、铝、锌、铁等作负极,以空气中的氧或纯氧作正极...     

600MeV ~(18)O+~(nat)Pb(厚靶)系统生成Hg同位素独立产额测量(Ⅱ)结果与分析

报道了600MeV（18）O轰击（nat）Ph（厚靶）生成的质量数在180—209之间的Hg同位素产物独立截面的测量结果．通过与600MeV质子轰击天然铅靶生成Hg同位素产额分布的比较，讨论了几个质量区段Hg同位素的生成机制．测量结果也与相对论重离子碎裂反应双质子移出道的产额分布进行了比较．结果表明，中能重离子与中子较富集靶核组成的反应系统对生成丰中子类靶余核具有较明显的优势．     

光电跟踪架传递函数辨识方法及应用

鉴于传统的光电跟踪伺服控制系统频率响应测试方法复杂的缺点,采用了一种全数字化频率响应测量方案对光电跟踪架的频率特性进行测试。提出了一种递阶辨识法与传递函数参数辨识算法相结合进行传递函数辨识的新方法,并推导出了适用于不同阶次传递函数的辨识算法数学模型。在使用递阶辨识法辨识出系统阶次的基础上,利用测试得到的数据,分别采用最小二乘法和以新推导出的数学模型为基础的Levy法、Sanko法和Vinagre法辨识出了光电跟踪架的传递函数。辨识结果表明,新推导出来的数学模型正确,以其为基础的辨识算法误差均小于最小二乘法;3种算法中,Sanko法在整个频域内的辨识效果最好;采用递阶辨识原理与参数辨识算法相结合的方法可行,且精度较高。     

高效液相色谱-串联质谱测定水产品中残留的喹乙醇代谢物

建立了高效液相色谱-质谱(LC-MS/MS)检测水产品中喹乙醇代谢物3甲-基-喹恶啉-2羧-酸(MQCA)的残留分析方法。样品先用Protease蛋白酶酶解,然后用乙酸乙酯萃取目标物,氮气吹干后用流动相溶解残渣,以甲醇、乙腈和0.1%甲酸溶液作为流动相,液相色谱串联电喷雾质谱在正离子模式下测定。MQCA在1~100μg/kg范围内线性关系良好(r0.999)。在2、4、8μg/kg3个添加水平上,回收率在82.5%~87.5%,相对标准偏差为4.5%~5.1%(n=6),定量限为1μg/kg。方法已用于水产品中喹乙醇代谢物的残留分析。     

Structural stabilities, electronic, elastic and optical properties of SrTe under pressure: A first-principles study

The structural, electronic, elastic and optical properties as well as phase transition under pressure of SrTe have been systematically investigated by first-principles pesudopotential calculations. Five possible phases of SrTe have been considered. Our results show that SrTe undergoes a phase transition from NaCl-type (B1) to CsCl-type (B2) structure at 10.9 GPa with a volume collapse of 9.43%, and no further transition is found. We find that SrTe prefer h-MgO instead of wurtzite (B4) structure for its metastable phase because that the ionic compound prefers a high coordination. The elastic moduli, energy band structures, real and imaginary parts of the dielectric functions have been calculated for all considered phases, and we find that a smaller energy gap yields a larger high-frequency dielectric constant. Our calculated results are discussed and compared with the available experimental and theoretical data.     

激发双参数变形奇偶相干态的压缩特性

研究了激发奇qs相干态a+mqsα〉oqs和激发偶qs相干态a+mqsα〉eqs的压缩特性,数值计算了参数m,s和q对qs压缩函数的影响.结果表明:(1)当q或s偏离1较远时,态a+mqsα〉oqs和a+mqsα〉eqs都能呈现出强烈的qs压缩,而且随着r²的增大qs压缩函数出现振幅和周期都递增的振荡现象,其振幅不但随q或s的减小而急剧增大,而且也随着m的增大而急剧增大,其周期随q或s的减小而增大但与m无关,从控制光场的压缩效应来看,场模上光子数增加数m可作为第三个独立的调节参数来使用;(2)对于大多数r,qs压缩函数对s的敏感度大于对q的敏感度,即通过调节参数s来控制光场的压缩效应要比通过调节参数q更有效.     

FT-IR evidence for the participation of protonic sites in the heterolytic cleavage of C?H bonds of methane over HZSM-5 zeolite

It has been observed by FT-IR spectroscopy that both kinds of Brönsted acid protons present in HZSM-5 zeolite may be involved in the adsorption of methane at low temperature (173 K) and exchange with CH₄ or CD₄ at high temperature (>500°C). The sites which can adsorb methane at low temperature are the active sites for methane conversion at high temperature. Over HZSM-5 zeolite, the activation of methane is suggested to occur via a heterolytic cleavage of C–H bond with the assistance of protons.     

势问题的重构核粒子边界无单元法

将重构核粒子法和势问题的边界积分方程方法结合,提出了势问题的重构核粒子边界无单元法. 推导了势问题的重构核粒子边界无单元法的公式,研究其数值积分方案,建立了重构核粒子边界无单元法的离散化边界积分方程,并推导了重构核粒子边界无单元法的内点位势的积分公式. 重构核粒子法形成的形函数具有重构核函数的光滑性,且能再现多项式在插值点的精确值,所以该方法具有更高的精度. 最后给出了数值算例,验证了所提方法的有效性和正确性. }