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。     

Dynamic density forecasts for multivariate asset returns

We propose a simple and flexible framework for forecasting the joint density of asset returns. The multinormal distribution is augmented with a polynomial in (time‐varying) non‐central co‐moments of assets. We estimate the coefficients of the polynomial via the method of moments for a carefully selected set of co‐moments. In an extensive empirical study, we compare the proposed model with a range of other models widely used in the literature. Employing a recently proposed as well as standard techniques to evaluate multivariate forecasts, we conclude that the augmented joint density provides highly accurate forecasts of the ‘negative tail’ of the joint distribution. Copyright © 2010 John Wiley & Sons, Ltd.     

对中国女子跳马的现状及其竞争对手的研究

随着2006年国际体操联合会新体操规则的颁布,女子跳马动作向着更高质量、更高难度方向发展。国外选手在诸多国际比赛中也表现出了他们不俗的实力,当前中国的女子跳马项目在世界大赛中过于依赖程菲的发挥,在国内又相对缺乏能够具有较大发展潜力的后备人才。本文将对中国女子跳马的现状做一个概括分析,并进一步分析中国的竞争对手,从而对从整体上提高中国女子跳马水平提出一些初步的建议。     

古代诗歌本体论之三种命题

＂诗言志＂、＂诗缘情＂和＂诗达义＂三个理论命题构成了古代诗歌本体论的体系框架。古代既有＂言志＂之诗,又有＂缘情＂之诗,而＂言志＂诗和＂缘情＂诗又都包蕴着思想意义,＂志＂、＂情＂、＂义＂是构成古代诗歌本体的三个基本要素。这三个命题显示了古代诗歌本体论的多元化特点,共同诠释了古代诗歌的本质属性,建构了古代诗歌本体论的理论体系。     

GPSNISNAV integrated relative navigation and attitude determination system for ultra-close spacecraft formation flying

For the improvement of accuracy and better fault-tolerant performance, a global position system (GPS)/vision navigation (VISNAV) integrated relative navigation and attitude determination approach is presented for ultra-close spacecraft formation flying. Onboard GPS and VISNAV system are adopted and a federal Kalman filter architecture is used for the total navigation system design. Simulation results indicate that the integrated system can provide a total improvement of relative navigation and attitude estimation performance in accuracy and fault-tolerance.     

汇文Libsys5.5和ILASⅡ馆藏统计功能对比分析--以河北工程大学图书馆实践为例

介绍了ILASⅡ和汇文Libsys5.5的馆藏统计功能设置,阐述了汇文Libsys5.5和ILASⅡ馆藏统计功能的应用,提出了ILASⅡ向汇文Libsys5.5转换时应注意的问题。     

高校图书馆大规模馆藏精准迁移模式探讨--以华北电力大学图书馆为例

书库藏书迁移的运作主要在于精心准备和周密筹划。详细介绍了华北电力大学图书馆利用汇文文献信息服务系统的强大分析功能并结合Excel软件的使用技巧,实现大规模馆藏迁移精准排架工作的经验。     

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.     

Alternative synthetic route for the heterometallic CO-releasing [Sb@Rh12(CO)27]3− icosahedral carbonyl cluster and synthesis of its new unsaturated [Sb@Rh12(CO)24]4− and dimeric [{Sb@Rh12Sb(CO)25}2Rh(CO)2PPh3]7− derivatives

The evolution of the optical absorption spectrum of bimetallic Ag-Au monolayer-protected clusters (MPC) obtained by progressively doping Ag into the experimentally known structure of Au133(SR)52 was predicted via rigorous time-dependent density-functional theory (TDDFT) calculations. In addition to monometallic Au133(SR)52 and Ag133(SR)52 species, 5 different (Ag-Au)133(SR)52 homotops were considered with varying Ag content and site positioning, and their electronic structure and optical response were analyzed in terms of Projected Density Of States (PDOS), the induced or transition electron density, and Transition Component Maps (TCM) at selected excitation energies. It was found that Ag doping led to the effects rather different from those encountered in bare metal clusters. And it was also observed that Ag doping could produce structured spectral features, especially in the 3–4 eV range but also in the optical region if Ag atoms were located in the sub-staple region, as rationalized by the accompanying electronic analysis. Additionally, Au doping into the staples of Ag-rich MPC also gave rise to a more homogeneous induced electron density. These findings show the great sensitivity of the electronic response of MPC nanoalloy systems to the exact location of the alloying sites.