La_(1-x)Nd_xCrO_3(0.0≤x≤1.0)的化学键参数计算

使用复杂晶体化学键理论计算了La1-xNdxCrO3 (x =0 .0 ,0 .2 ,0 .4,0 .6 ,0 .8,1.0 )的化学键参数 ,如键性、键极化率等。结果表明 ,La-O ,Nd -O和Cr-O键的共价性基本上不随Nd掺杂的变化而变化 ,这个结论与实验结果一致。键极化率和磁距则随着掺杂量的增加而增加。共价性的大小次序为La -O

Effect of Ce and MgO on NO decomposition over La1-x-Ce-x-Sr-Ni-O/MgO

Ce and MgO were added simultaneously to La-Sr-Ni-O catalyst and a substantial enhancement of activity for NO decomposition was observed, which may be attributed to the formation of a new highly active site caused by the addition of Ce and MgO.

Chemical bond properties and Mossbauer spectroscopy in (La1-xMx)(2)CuO4(M=Ba, Sr)

By using the average band-gap model, the chemical bond properties of (La1-x, M-x)(2)CuO4(M=Ba, Sr) were calculated. The calculated covalencies for Cu-O and La-O bond in the compounds are 0.3 and 0.03 respectively. Mossbauer isomer shifts of Fe-57 doped in La2CuO4 and Sn-119 doped in La2CuO4 were calculated by using the chemical surrounding factor defined by covalency and electronic polarizability. Four valence state tin and three valence iron sites were identified in Fe-57 and Sn-119 doped La2CuO4.

Structure characteristics and valence state study for La1-xNaxTiO3 synthesized under high-pressure and high-temperature conditions

By using a novel high-pressure, high-temperature method, perovskite oxides of La1-xNaxTiO3 (x = 0.05, 0.1-0.8) with mixed valence state were synthesized. XRD analysis shows a cubic cell for the samples. Cell volumes of the samples with 0.1 less than or equal to x less than or equal to 0.5 decreases as x increases, and the cell Volume for x = 0.05 is smaller than that for x = 0.1. XPS of surface and EPR measurements indicate that Ti ions are of mixed valence of +3 and +4 and that A-cations vacancies exist in the samples. As x increases, the amount of Ti3+ ions decreases and the amount of A-cations vacancies increases. The valence state of Ti ions can be altered by changing both pressure and temperature. (C) 2000 Elsevier Science B.V. All rights reserved.

Calculation of chemical bond parameters in La1-xCaxCrO3 (0.0 <= x <= 0.3)

The chemical bond parameters, that is, bond covalency, bond susceptibility, and macroscopic linear susceptibility of La1-xCaxCrO3 (x = 0.0, 0.1, 0.2, 0.3) has been calculated using a semiempirical method. This method is the generalization of the dielectric description theory proposed by Phillips, Van Vechten, Levine, and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. One is the bond valence sums (BVS) scheme, and the other is the equal-valence scheme. Both schemes suggest that for the title compounds bond covalency and bond susceptibility are mainly influenced by bond valence and are insensitive to the Ca doping level or structural change. Larger bond valences usually result in higher bond covalency and bond susceptibility. The macroscopic linear susceptibility increases (only slightly for BVS scheme) with the increasing Ca doping level. (C) 1999 John Wiley & Sons, Inc.

Catalytic combustion of CH4 and CO on La1-xMxMnO3 perovskites

The activities of perovskites depend on compositions and preparation methods. Various perovskites, La1-xMxMnO3 (M=Ag, Sr, Ce, La), have been prepared by two different methods (co-precipitation and spray decomposition). The new preparation method, spray decomposition, produced perovskites of a high surface area of over 10 m(2)/g. The catalytic activities for CH4 and CO oxidation have been studied on a series of catalysts, La1-xMxMnO3. The perovskite-type oxide, La0.7Ag0.3MnO3, shows the highest catalytic activity: the complete conversion of CO and CH4 at 370 and 825 K, respectively. (C) 1999 Elsevier Science B.V. All rights reserved.

SOLID DEFECT STRUCTURE AND CATALYTIC ACTIVITY OF PEROVSKITE-TYPE CATALYSTS LA1-XSRXNIO3-LAMBDA AND LA1-1.333XTHXNIO3-LAMBDA

Two series of La1-xSrxNiO3-lambda and La1-1.333xThxNiO3-lambda catalysts have been prepared, and the relationships between the solid defect structure and catalytic activity for NH3 oxidation were measured. The results showed that in the range of x < 0.3, the samples possessed single perovskite-type structure, and as the content of Sr2+ decreased and that of Th4+ increased the catalytic activity increased which was paralleled with the Ni3+ concentration within the catalysts. The active oxygen species (O- or O2(2-)) were present not only on the surface but also in the bulk of the samples. The synergistic effect of transition metal ions with higher oxidation states and randomly distributed oxygen vacancies was the key factor determining catalytic activity of perovskite-type oxides. A redox mechanism for NH3 oxidation over ABO3 is proposed.

中国东北温带样带区域和景观尺度生态模型的研究

样带是沿全球变化某一驱动因素的主要梯度而设置的由一系列研究站点构成的区域，被认为是研究全球变化与陆地生态系统关系的最有效的途径。而模型研究是全球变化研究中不可或缺的手段。本文即采用模型研究方法研究中国东北温带样带(NECT)区域，试图揭示温带生态系统对于全球变化（尤其是降水）的反应机制。 中国东北温带样带（NECT)位于42°N - 46°N，108°E - 132°E，长约二千多公里，是最早被列入GCTE的四条样带之一，从东到西有明显的湿度梯度，被认为是温带区域研究水分梯度的代表性样带。本文研究主要集中在： 1．NECT中环境数据库的建立,本文采用EIS作为数据管理系统。由于EIS管理空间数据的特点是根据确定的地理坐标来提供空间定位，因而每一环境因子的属性值分布都有确定的地理坐标与其对应，特别适合于样带这种研究区域较大，同时又要求有精确空间定位的区域。NECT环境数据库包括地形、气候、植被、土壤、土地利用、水文、孢粉数据及社会经济等分库、本数据库力图提供各环境因子的各种属性值而代替仅仅提供类型值。 2．NECT中PFTs的划分PFTs的划分被认为是建立DGVM的前提。本文认为PFTs的划分是模型研究中一个尺度上升过程的结果，不同的尺度，不同的研究目标导致不同的PFTs的划分。在NECT区域中，考虑植被对全球变化中降水因子的不同反映机制，采用生活型、高度、耐旱特性、叶子大小、叶子季相、主根深度和木质化程度等指标根据- TWINSPAN和FCLUS进行划分，得到以下9种NECT区域中植被功能类型：常绿针叶树种、落叶针叶树种、落叶阔叶树种、落叶小叶灌木、落叶小叶半灌木、落叶强旱生半灌木、多年生中旱生草本、适应旱生环境的多年生草本和多年生强旱生草本。对NECT区域中PFTs的DCA分析表明降水是控制PFTs在NECT区域中分布的主要环境因子。在代表景观层次的长白山PFTs的划分中，则采用树种有记载的最大寿命、最大胸径、最大树高、各树种生长参数、树种自然分布区内>5℃的有效积温的最小值和最大值、耐阴、耐旱、喜肥特性、树种的扩散更新，就地下种更新和萌条更新能力参数及叶子大小和类型等指标采用上述软件得到的以下PFTs:即不耐荫阔叶树种、耐荫阔叶树种、耐荫针叶树种和不耐荫的阳生针叶树种。 3.NECT中BCM模型的建立和预测 本文认为土壤水是决定SPC系统水分状况的直接指标。而均衡土壤水分剖面代表了土壤水的多年平均状态，因而本文以Watershed模型为基础，模拟NECT区域中任意一点的均衡土壤水分剖面（精度为每经纬网格32×48个点）;然后根据这个均衡水分剖面用计算LAI子模型确定该水分剖面所能支持的LAI;进而根据这个LAI由Biome等模型划分出Biome在NECT中的分布。全球变化的结果将改变区域中任意一点的土壤水分状况，从而影响植被的LAI，进而导致Biome的改变。本模型成功的模拟了LAI和Biome在NECT区域中的分布，利用85-90生长季每月平均的NDVI作相关检验表明除5月份以外，相关系数都>0.7，而5月份也达到0,6457，都达到了极显著的程度。尤为重要的是，模型对于不同植被类型的NDVI与LAI的对应关系有良好的模拟，如针叶林的LAI在相同的NDVI值下明显比阔叶林小，因而模型模拟的LAI在NECT东部针叶林分布区LAI值比针阔混交林明显偏小，而与Spanmen等(1990)所提出的针叶林叶面积指数与NDVI关系非常一致。模型的预测显示：(1) T+20C (PET+15%)，Precipitation+20%，LAI总体上变化不大，且空间变化呈现复杂性，总体上表现出草原植被LAI减少，而森林的LAI增加;Biome层次表现出针阔混交林和矮草原面积扩大，针叶林和森林草原面积减少，其中对于该情形下变化最为明显的是针叶林和森林草原。NECT东部区域发育在沙性土上的植被的LAI明显增加，而科尔沁沙地植被的LAI则维持不变。(2)T+40C (PET+30%)，Precipitation+20%，LAI总体上将减小0.14，但空间分布不均。东部森林区域LA1将维持不变或增加（主要为针叶林），草原植被LAI仍表现出减少趋势;在Biome层次上则表现出草原面积的扩大。对于第一种情形下LAI有增有减的森林革原地区则表现出减小的一致性，总体来说，第二种情形比第一种情形表现出相当的干旱性。从对两种全球变化情形的反应来看，针叶林和森林草原是NECT中对全球变化驱动因子温度和降水的敏感植被类型;丽科尔沁沙地植被表现出相当的稳定性，表明该沙地的敏感性主要是由于人类活动这个因子造成的。 4.NECT中景观层次NPP模型的建立和预测 景观层次之所以成为模型研究中一个独特的层次，是由于地形效应的存在。地形效应对于水、热。营养物质的进行重新分配，从而进一步控制了生态系统的分布。本文选择NECT区域中森林生态系统的代表性分布小流域一二道白河小流域为研究区域。首先，应用Sunlight模型来模拟小流域任意一点所截取的能用于光合作用的太阳辐射能。Sunlight模型充分考虑了由于栅格的坡度、坡向和遮蔽度对可照时间和太阳直射辐射的影响以及坡度和可祝度对太阳散射辐射的影响，并提供了消除大气状况从站点观察数据推测的方法，即太阳直射辐射转换系数Rb和太阳散射辐射转换系数R，结合植被的分布特性，得到IPR在小流域中的分布。结果表明，IPR在小流域中相差不大，与高程呈正相关。进而利用温度修正模型得到温度修正系数，平均为0.446，表明温度对NPP的限制效应比较大;而水分修正系数则通过Topmodel模拟每一栅格的地下水位，由这个地下水位通过前述Waterbalance模型模拟均衡土壤水分剖面，进而求出水分修正系数，平均为0.86，表明该流域水分状况良好，水分状况对NPP的限制性不强。模拟结果显示：海拔1700m的岳桦林平均NPP为7.31t.ha-l年“两实测的NPP值分别为20.19 t.ha-l年 13.45 t.ha-l年‘1和5.15 t.ha-1年”。可见模型模拟的整个NPP的分布趋势与现实NPP分布一致。模型的预测表明：(1)．T+2℃( PET+15%)，P+20%时整个小流域的平均NPP将从14.60 t.ha-1年-1增加到16.65 t.ha_l年，且不同生态系统的增加幅度大致类似。以岳桦林生态系统稍高，增加幅度为15.3%，引起该小流域NPP增加的主要原因是温度状况的改善，而水分状况与变化前一致。(2)T+4℃( PET+30%)，P+20%的变化前景下NPP的增加幅度更大，整个小流域的平均NPP将达到18.63 t.ha-1年，且不同生态系统变化幅度不同．阔叶红松林、暗针叶林和岳桦林生态系统NPP增加幅度将分别达到25.8%，28.3%和32.8%.引起整个小流域NPP增加的主要原因仍旧是温度状况的大幅度提高，平均从变化前的0.477提高到0.610，而水分状况则仍保持相当的稳定性。

Structural characterization, stability and electrical properties of strontium niobate ceramic

The double perovskite oxide Sr2CrNbO6 has a cubic structure according to powder X-ray diffraction. After reducing in CO, Sr2CrNbO6 still exhibited a cubic structure refined by Rietveld technique. The TG analysis indicated that Sr2CrNbO6 loses 0.127 oxygen per formula unit from 400 to 700 degrees C in H-2. The morphology and compositions of this ceramic did not significantly change on reduction

Nanocrystalline La2Mo2O9 and its characterization

In this work, both the thermal expansion and electrical conductivity of nanocrystalline La2Mo2O9 were studied. The nanocrystalline powder of La2Mo2O9 was obtained by sol-gel method, and with the help of SHP (superhigh pressure) up to 4.5 x 10(4) atm at 700 degrees C for a short time, and the nanocrystalline powder was densified without obvious particle size growth. The electrical conductivity of nanocrystalline La2Mo2O9 was one order of magnitude lower than that of the microcrystalline sample at the same temperature. Owing to the phase transition, the microcrystalline La2MO2O9 has an abrupt increase of thermal expansion with a peak value of 48 x 10(-6) K-1 at 556 degrees C. For the nanocrystalline material, the peak value increases to 112 x 10(-6) K-1 at 520 degrees C. On the other hand, above 600 degrees C the significant growth of particle size of the nanocrystalline La2Mo2O9 was observed, accompanying by a tremendous increase of thermal expansion with a peak value of 1565 x 10(-6) K-1 at 620 degrees C. The electrical conductivity of La1.6Nd0.4Mo2O9 at 800 degrees C is 0.14 S center dot cm(-1) which is about one third higher than that of La2Mo2O9.

La_(1-x)Pr_xP_5O_(14) 晶体的光谱性质

分析了室温下晶体在紫外、可见区的吸收、荧光和红外光谱,利用Judd Ofeld理论计算了PrPP和La0.2Pr0.8PP晶体中Pr3+的实验振子强度,PrPP和La0.2Pr0.8PP晶体中Pr3+离子振子强度变化不大,说明在该晶体中Pr3+的浓度猝灭效应较小。红外光谱和结构分析确定了晶体的结构为单斜晶系,并观察到Pr3+的3P0 3H6跃迁的红色发射很强。

La(1-x)Pr_xP_5O_(14)晶体的研究

用水热法研究了La12xPr xP5O14(LaPrPP)(0 < x < 1,原子百分含量)晶体的生长,测定了La0.2Pr0.8PP晶体结构为 单斜晶系,空间群为P21/c。晶体的密度为3.27g/cm3,分解温度为915℃。分析了室温下晶体在紫外、可见区的吸 收、荧光和红外光谱,利用Judd2Ofeld 理论计算了PrPP 和La0. 2Pr0. 8PP 晶体中Pr3 + 的实验振子强度,得到一些规律性结果,观察到Pr3 + 的3 P0 —3 H6 跃迁的红色发射很强。

Influence of bond valence on bond covalency in calcium doped lanthanum chromite

The influence of bond valence on bond covalency in La1-xCaxCrO3(x =0.0, 0.1, 0.2, 0.3) has been studied by using semiempirical method. This method is the extension of the dielectric description theory proposed by Phillips, Van Vechten, levine and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. The first is the equal-valence scheme, and the second is Bond Valence Sums (BVS) scheme. Both schemes suggest that for the title compound bond covalency be mainly influenced by bond valence, and insensitive to the Ca doping level. Generally speaking, larger bond valences usually result in higher bond covalencies.

Evaluation of bond covalency and bond valence in Sr-doped perovskite-type compounds

Formulas for decomposing of complex crystals to a sum of binary crystals are described and applied to the study of bond covalency in La1-xSrxFeO3 (0.0 less than or equal to x less than or equal to 0.9) and Ca1-xSrxMnO3 (0.0 less than or equal to x less than or equal to 0.5). The bond valence is treated by bond-valence sums scheme. The results indicate that, for both compounds, with the increasing doping level, the bond covalency and bond valence show the same trend, namely, larger bond covalency corresponds to higher bond valence. For La1-xSrxFeO3, with the increase of doping level, the bond covalency of La-O, Ca-O decreases in the orthorhombic (0.0 less than or equal to x less than or equal to 0.2) and rhombohedral (0.4 less than or equal to x less than or equal to 0.7) systems, then increases slightly for the cubic (0.8 less than or equal to x less than or equal to 0.9) system, but that of Fe-O increases for all crystal systems. A sharp decrease in bond covalency was observed where the crystal changes from orthorhombic to rhombohedral, while a smooth trend was seen for the rhombohedral-to-cubic transition. On the other hand, for orthorhombic Ca1-xSrxMnO3, the bond covalency of Ca-O, Sr-O, and Mn-O (4-coordinate site) decreases with the increasing doping level, that of Mn-O (2-coordinate site) increases.