Mn掺杂锐钛矿型TiO_2电子结构的第一性原理研究

[目的]研究Mn掺杂对锐钛矿TiO_2晶体可见光区催化活性的影响。[方法]采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,研究掺杂对锐钛矿TiO_2晶体的晶体结构、能带结构、态密度的改变。同时我们也进行了Mn掺杂TiO_2的实验研究,从实验方面对掺杂后TiO_2光吸收性能变化进行研究。[结果]Mn掺杂TiO_2后,晶体的对称性和点群没有改变。通过对比纯TiO_2,Mn掺杂TiO_2的能带和态密度可以得出:Mn掺杂TiO_2后导带发生较大下移,且导带底部主要是Mn-3d的贡献,使禁带宽度变小,从而可见光吸收增强。实验结果也表明Mn掺杂后可见光吸收增强,和理论的红移结果一致。[结论]通过我们的计算和实验,说明Mn掺杂可以改善和提高TiO_2在可见光区的活性,这种材料具有很好的应用前景,值得做进一步的实验研究。     

La(Ⅲ)掺杂TiO_2密度泛函理论的研究

为了研究La(Ⅲ)掺杂对TiO2光催化活性的影响,采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)法,模拟计算La(Ⅲ)掺杂锐钛矿TiO2,讨论它的晶体结构、能隙、态密度等.结果表明La(Ⅲ)掺杂锐钛矿TiO2晶体后,La(Ⅲ)的5d轨道与Ti(Ⅳ)的3d轨道一同构成导带,使禁带宽度(Eg)变小,TiO2的吸收带红移,从而有助于TiO2的光催化活性提高.     

Ni掺杂锐钛矿型TiO2的第一性原理研究

采用基于密度泛函理论(DFT)的平面波超软赝势(PWPP)方法,对Ni掺杂前后锐钛矿型TiO_2的超晶胞体系进行了几何结构优化,从理论上给出了掺杂体系的晶格参数。模拟计算了Ni掺杂对锐钛矿型TiO_2的电子结构和光学性质的影响,得到了掺杂前后的能带结构、电子态密度分布、光吸收系数,分析了掺杂前后电子结构和光学性质的变化。结果表明:Ni掺杂锐钛矿型TiO_2后,在价带和导带之间出现了主要由O-2p和Ni-3d共同作用而产生的杂质能级,导致禁带宽度变窄;可见光区吸收系数增大,拓宽了光相应范围。这些计算结果很好地解释了Ni掺杂锐钛矿型TiO_2在可见光下具有良好的光催化性能的内在原因。由实验结果知:Ni掺杂锐钛矿TiO_2相应可见光的范围变宽。由此说明,计算结果与实验结果一致。     

Fe-N共掺杂纳米TiO_2/SO_4~(2-)的合成

以工业级异丙醇钛为钛源,正丙醇为溶剂,浓硫酸为催化剂和抑制剂,乙酰丙酮为稳定剂,硫酸铁为铁源,尿素为氮源,采用溶胶一凝胶法制各了Fe-N共掺杂的纳米TiO_2/SO_4~(2-)。利用XRD、UV-vis.N_2吸附脱附、SEM对所制备的材料进行了表征。结果表明:合成的Fe-N共掺杂的纳米TiO_2/SO_4~(2-)为锐钛矿型,随着掺杂量的增加,吸收边逐渐红移,在Fe和N掺杂量均为3.0wt%时红移效果最佳,且吸收边红移至495 nm附近,在可见光区的吸收强度随着掺杂量的增加而增大。     

NO在(Fe_2O_3)_n(2≤n≤6)团簇上吸附的密度泛函理论研究

运用广义梯度密度泛函理论(GGA)的Pcrdew-Burke-Emrnerh(PBE)方法结合团簇模型,在双数值极化函数基组DNP下,研究了(Fe_2O_3)_n(2≤n≤6)团簇的性质和NO在其上的吸附。对于(Fe_2O_3)_n团簇通过对几何构型和性质的计算发现;(Fe_2O_3)_n团簇都具有很高的稳定性并且它们的结构和成键性质都和体材料Fe_2O_3有很大的不同;NO主要以N端吸附在Fe_2O_3团簇Fe-top位。NO在(Fe_2O_3)_n团簇上吸附为化学吸附,对应于n从2~6,吸附能分别为1.792、1.976、2.799、2.963和2.536 eV。Mulliken布局分析结合NO吸附前后的态密度分析表明:吸附前后电子由NO向(Fe_2O_3)_n团簇转移,吸附时NO的5口轨道趋向于转移电子给Fd~(3+)的d轨道,使Fe位形成d~(10)稳定电子构型,同时Fe反馈电子给NO的知反键轨道,总体上为NO失去电子。     

锆钛酸钡陶瓷的Fe掺杂改性与电学性能研究

采用固相烧结法制备了不同铁(Fe)掺杂量的锆钛酸钡陶瓷,研究了Fe掺杂量对锆钛酸钡陶物相组成、微观结构和电学性能的影响.结果表明:未掺杂和掺杂0.5％～6％Fe的锆钛酸钡陶瓷都为单一钙钛矿结构,Fe掺杂量的增加会增大晶面间距.掺杂Fe的锆钛酸钡陶瓷的Tc,Tm,C,TB,Tcw和γ都小于未掺杂Fe时.随着Fe掺杂量从0...     

微乳液法合成掺杂Ag-TiO_2纳米粉体及其光催化性能的研究

本文以钛酸四丁酯为钛源,浓硫酸为抑制剂,硝酸银为银源,在环己烷/吐温80/正丁醇/水微乳液体系中,制备出Ag掺杂的纳米级TiO_2。XRD、TEM对光催化剂进行了表征,分析表明,Ag掺杂改性后的TiO_2外貌为球形且分散性好,平均粒径为20nm左右。以新胭脂红为目标降解污染物,在模拟太阳光下,Ag掺杂的纳米TiO_2粉体对新胭脂红的光催化降解效率在30 min可达到100%,且优于纯TiO_2和商业P25。     

F~-在γ-Al_2O_3(110)表面吸附的密度泛函理论研究

采用密度泛函理论广义梯度近似平面波赝势法结合周期平板模型,研究F离子在γ-Al_2O_3(110)非极性表面的吸附行为,分析了F~-离子在其表面不同吸附位以及不同覆盖度下吸附构型和电子特性。结果表明:表面配位不饱和的Al为F~-离子活性吸附位,F离子在γ-Al_2O_3(110)表面化学吸附后形成F-Al键促使F~-离子活化;F~-离子在Al_Ⅲ(1)桥位吸附时最稳定。随着覆盖度增加,吸附能增大,F离子与表层原子的距离(d_(F~--surf)缩短:同时表面吸附F离子引起表层及次表层原子层间距发生不同程度偏移,最大幅度为10.07%。差分电荷密度与电子态密度分析指出,F离子在γ-Al_2O_3(110)表面吸附主要是由F~-离子2s和2p轨道与γ-Al_2O_3基底Al的3p轨道相互作用所致。     

Ce-N共掺杂锐钛矿型二氧化钛的理论研究

[目的]研究Ce-N共掺杂对锐钛矿TiO2晶体可见光区催化活性的影响.[方法]采用基于密度泛函理论(DFT)框架下的第一性原理平面波赝势(PWPP)方法,研究掺杂对锐钛矿TiO2晶体的晶体结构、能带、态密度的改变,推断Ce-N共掺杂对锐钛矿TiO2晶体可见光区催化活性的影响.[结果]Ce-N共掺杂TiO2后,晶体的对称...     

氯化铁卟啉和氯化四苯基铁卟啉的密度泛函量子化学计算研究

用密度泛函B3LYP／STO-3G^＊和B3LYP／6-311＋（2d,2p）量子化学计算方法对两个铁卟啉分子FePCl和Fe（TPP）Cl进行了几何结构优化和单点计算研究,根据计算结果对这两个铁卟啉分子的结构、电荷密度和自旋密度分布做了详细分析,数据表明有部分自旋密度由Fe原子向卟啉环转移,同时有部分电子由卟啉环向Fe原子迁移。对它们的分子轨道结构也做了详细的讨论,根据计算的相关数据和分子轨道特征分析了铁卟啉活性中心的性质并讨论了其催化活化分子O2的机理,为氯化铁卟啉活化氧催化相关有机分子氧化反应机理研究提供了理论基础。     

Only connect: teaching, technology and telesis

Abstract This paper describes an approach to the design of interactive multimedia materials being developed in a European Community project. The developmental process is seen as a dialogue between technologists and teachers. This dialogue is often problematic because of the differences in training, experience and culture between them. Conditions needed for fruitful dialogue are described and the generic model for learning design used in the project is explained.     

European Community policy and the market

Abstract This paper starts with some reflections on the policy considerations and priorities which are shaping European Commission (EC) research programmes. Then it attempts to position the current projects which seek to capitalise on information and communications technologies for learning in relation to these priorities and the apparent realities of the marketplace. It concludes that while there are grounds to be optimistic about the contribution EC programmes can make to the efficiency and standard of education and training, they are still too technology driven.     

一种自适应子融合集成多分类器方法

融合集成方法已经广泛应用在模式识别领域,然而一些基分类器实时性能稳定性较差,导致多分类器融合性能差,针对上述问题本文提出了一种新的基于多分类器的子融合集成分类器系统。该方法考虑在度量层融合层次之上通过对各类基多分类器进行动态选择,票数最多的类别作为融合系统中对特征向量识别的类别,构成一种新的自适应子融合集成分类器方法。实验表明,该方法比传统的分类器以及分类融合方法识别准确率明显更高,具有更好的鲁棒性。     

Avoiding semantic and temporal gaps in developing software intensive systems

Development of software intensive systems (systems) in practice involves a series of self-contained phases for the lifecycle of a system. Semantic and temporal gaps, which occur among phases and among developer disciplines within and across phases, hinder the ongoing development of a system because of the interdependencies among phases and among disciplines. Such gaps are magnified among systems that are developed at different times by different development teams, which may limit reuse of artifacts of systems development and interoperability among the systems. This article discusses such gaps and a systems development process for avoiding them.     

Designing economic np control charts: A programmed simulation approach

This paper presents control charts models and the necessary simulation software for the location of economic values of the control parameters. The simulation program is written in FORTRAN, requires only 10K of main storage, and can run on most mini and micro computers. Two models are presented - one describes the process when it is operating at full capacity and the other when the process is operating under capacity. The models allow the product quality to deteriorate to a further level before an existing out-of-control state is detected, and they can also be used in situations where no prior knowledge exists of the out-of-control causes and the resulting proportion defectives.     

The development of robot art

Going through a few examples of robot artists who are recognized worldwide, we try to analyze the deepest meaning of what is called “robot art” and the related art field definition. We also try to highlight its well-marked borders, such as kinetic sculptures, kinetic art, cyber art, and cyberpunk. A brief excursion into the importance of the context, the message, and its semiotics is also provided, case by case, together with a few hints on the history of this discipline in the light of an artistic perspective. Therefore, the aim of this article is to try to summarize the main characteristics that might classify robot art as a unique and innovative discipline, and to track down some of the principles by which a robotic artifact can or cannot be considered an art piece in terms of social, cultural, and strictly artistic interest. This work was presented in part at the 13th International Symposium on Artificial Life and Robotics, Oita, Japan, January 31–February 2, 2008     

煤矿井下安全监控分站的设计及其仿真实现

为了设计一种具有低成本、低功耗、易操作、功能强且可靠性高的煤矿井下安全分站,针对煤矿安全生产实际,文章提出了采用MCS-51系列单片机为核心、具有CAN总线通信接口的煤矿井下安全监控分站的设计方案;首先给出煤矿井下安全监控分站的整体构架设计,然后着重阐述模拟量输入信号处理系统的设计过程,最后说明单片机最小系统及其键盘、显示、报警、通信等各个组成部分的设计;为验证设计方案的可行性与有效性,使用Proteus软件对设计内容进行仿真验证,设计的煤矿井下安全监控分站具有瓦斯、温度等模拟量参数超标报警功能和电机开停、风门开闭等开关量指示功能;仿真结果表明:设计的煤矿井下安全监控分站具有一定的实际应用价值.     

Explanation and prediction: an architecture for default and abductive reasoning

Although there are many arguments that logic is an appropriate tool for artificial intelligence, there has been a perceived problem with the monotonicity of classical logic. This paper elaborates on the idea that reasoning should be viewed as theory formation where logic tells us the consequences of our assumptions. The two activities of predicting what is expected to be true and explaining observations are considered in a simple theory formation framework. Properties of each activity are discussed, along with a number of proposals as to what should be predicted or accepted as reasonable explanations. An architecture is proposed to combine explanation and prediction into one coherent framework. Algorithms used to implement the system as well as examples from a running implementation are given.     

Three Process Perspectives: Organizations, Teams, and People

This paper provides the author's personal views and perspectives on software process improvement. Starting with his first work on technology assessment in IBM over 20 years ago, Watts Humphrey describes the process improvement work he has been directly involved in. This includes the development of the early process assessment methods, the original design of the CMM, and the introduction of the Personal Software Process (PSP)^SM and Team Software Process (TSP){^SM}. In addition to describing the original motivation for this work, the author also reviews many of the problems he and his associates encountered and why they solved them the way they did. He also comments on the outstanding issues and likely directions for future work. Finally, this work has built on the experiences and contributions of many people. Mr. Humphrey only describes work that he was personally involved in and he names many of the key contributors. However, so many people have been involved in this work that a full list of the important participants would be impractical.     

基于复小波噪声方差显著修正的SAR图像去噪

提出了一种基于复小波域统计建模与噪声方差估计显著性修正相结合的合成孔径雷达(Synthetic Aperture Radar,SAR)图像斑点噪声滤波方法。该方法首先通过对数变换将乘性噪声模型转化为加性噪声模型,然后对变换后的图像进行双树复小波变换(Dualtree Complex Wavelet Transform,DCWT),并对复数小波系数的统计分布进行建模。在此先验分布的基础上,通过运用贝叶斯估计方法从含噪系数中恢复原始系数,达到滤除噪声的目的。实验结果表明该方法在去除噪声的同时保留了图像的细节信息,取得了很好的降噪效果。