Fe3O4表面逆水煤气反应的DFT研究

采用密度泛函理论（DFT）研究了Fe3O4（111）表面逆水煤气反应的机理（氧化还原机理和中间产物分解机理）。通过优化初始构型,得到了最稳定的吸附构型。对两种机理主要的基元反应活化能进行了比较,结果表明：氧化还原机理是主要的反应机理,中间产物分解机理较难发生。计算结果还表明八面体Fe原子在吸附和活化过程中起着重要作用。     

杠板归药材薄层色谱检测方法研究

目的:建立杠板归药材的聚酰胺薄层色谱鉴别方法.方法:杠板归经不同提取方法提取后,以甲醇∶甲酸(100∶2)为展开剂,对杠板归中的槲皮素-3-O-β-D-葡萄糖醛酸进行聚酰胺薄层鉴别.结果:薄层色谱鉴别斑点清晰,能够有效鉴别杠板归中的槲皮素-3-O-β-D-葡萄糖醛酸.结论:本法操作简便,稳定,专属性强,可有效鉴别杠板归...     

表现与表达 从计算机辅助制图到辅助设计——以3DMAX为例

通过长期以来对3DMAX的操作、实践、研究与探索,得出了计算机若干辅助生成设计的方法。介绍这些方法,是希望能为计算机辅助设计教学与应用提供一条新的思路,让更多的读者了解普通建模软件不仅可以再现方案——辅助制图,而且能够介入方案设计,进行创作表达。辅助设计的本质是思维方式的转变。     

高教版PETS-2教材评估与分析

教材评估对语言的教与学非常重要。本文基于McDonough和Shaw提出的内、外部评估细则，对高等教育出版社的公共英语等级考试的第二级教材（以下简称“高教版PETS-2”）了详细的评估与分析。分析结果证明教材基本符合内、外部评估细则。     

无溶剂条件下SbCl3催化合成二氢嘧啶酮衍生物

用SbCl₃作催化剂, 无溶剂条件下合成了一系列二氢嘧啶酮衍生物，确定了反应的最佳条件为芳香醛、β-二羰基化合物和尿素的摩尔比为1∶1∶1.5，催化剂用量为芳香醛的10%，最佳温度为70℃。探讨了反应机理。此方法收率高、反应时间短、操作简便。     

平面图3-可着色的3个充分条件

平面图3-可着色是指可用3种颜色对该图的顶点进行着色,使得相邻的顶点着不同的颜色.研究了平面图在长度不大于6的圈或长度不大于7的圈之间满足一定条件下是3-可着色的.     

转变法制备粉末套管Nb_3Al超导线材及其性能研究

使用自主研发的快热快冷处理设备,对粉末装管Nb/Al前驱线进行快热快冷处理,然后再经过800℃10 h转变退火处理,得到具有Nb3Al超导相的超导短样.通过扫描电镜观察分析超导样品微观结构,发现所有样品均有Nb3Al相存在,但在靠近Ta管内层有少量的Nb2Al相,超导芯内有少量的Nb剩余.在制冷机冷却的环境下使用四引线法测试了样品的超导性能.结果表明,自场下在10.9 K温度时,没有铜稳定体的Nb3Al超导线最高临界电流密度是66.5 A/mm2,超导起始转变温度是15~18 K.     

MgCl_2-KCl-AlF_3-(La_2O_3)熔盐体系电解制备Al-Mg-La中间合金

在质量比为41.5∶48.5∶10的MgCl_2-KCl-AlF3熔盐体系中加入质量分数为0.6%La_2O_3,利用电解法制备了Al-Mg-La合金.用ICP-OES(电感耦合等离子体光谱仪)和XRD进行了合金的组成和物相分析.研究结果表明,在电解温度800℃,阴极电流密度6.92A/cm2,槽电压5.3~5.4V,电解时间为1h的条件下,电流效率为86.2%,得到的合金主相为α-Mg基体、β-Al12Mg17相与Al11La3相.高的阴极电流密度有利于合金中镁含量的增加.     

Bioactivity analysis of the Ta (V) doped SiO2–CaO–Na2O–P2O5 ceramics prepared by solid state sintering method

The main objective of the study was to control the degradation rate of material at a higher degradation rate improving the chemical stability of the material. Ta is known to have good chemical resistance, biocompatibility and show no adverse biological response. In the present study, SiO2–Na2O–CaO–P2O5 bioceramics with different Ta2O5 contents was prepared by solid state sintering method at 1000 °C. The as-sintered ceramics were subjected to immersion studies in stimulated body fluid (SBF) for 21 days under static condition and characterized by XRD, FTIR, SEM, and AAS. The findings of the research indicate that the addition of Ta2O5 controlled degradability, and all samples showed sufficient bioactivity.     

Atomic layer deposition on Pd nanocrystals for forming Pd-TiO2 interface toward enhanced CO oxidation

Pd typically exhibits relatively low catalytic activity in CO oxidation, as CO is apt to be adsorbed on Pd to poison the surface for O2 activation. In this Letter, we report that this limitation can be overcome by integrating Pd with TiO2. The TiO2 was coated on Pd nanocubes with a controllable thickness using atomic layer deposition (ALD) method. Given the different work functions of TiO2 and Pd, the electrons in TiO2 semiconductor will flow toward Pd. With the electron density increased on Pd, the adsorption of CO to Pd will be weakened while the oxygen activation can be facilitated. Meanwhile, the interface-confined sites at Pd-TiO2 may further enhance the oxygen activation. As the species adsorption and activation are strongly correlated with electron density, the performance of Pd-TiO2 in CO oxidation turns out to depend on the TiO2 thickness, which determines the number of transferred electrons, within a certain range (<1.8 nm). This work provides a new strategy for enhancing catalytic performance through tailoring charge densities in hybrid catalysts.