Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces

The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO₂/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO₂ is near linear and the preferred modes for the adsorption of CO₂ onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO₂ with Cu(hkl) surfaces.     

二氯和邻菲罗啉二酮的镍(Ⅱ)、铜(Ⅱ)、锌(Ⅱ)配合物的合成与表征

以ＭＣｌ２和配体Ｌ（Ｌ＝１，１０－菲罗啉－５，６－二酮）为原料，合成了标题配合物ＭＬＣｌ２，Ｍ＝ＮｉⅡ，ＣｕⅡ，ＺｎⅡ，并经元素分析、热谱、ＩＲ和摩尔电导表征．三者均为四配位的电中性配合物，热稳定性高于５００Ｋ，易溶于ＤＭＦ、ＤＭＳＯ和吡啶，可溶于乙腈和水．它们在ＤＭＦ中于３５０ｎｍ和３１５ｎｍ附近显示出强的Ｍ－Ｌ荷移跃迁     

锥形模圆柱体超塑性挤压非局部摩擦分析

为了考虑金属材料表面微凸结构对模具与工件接触区域上的非局部摩擦效应,在锥形模圆柱体超塑性挤压加工分析中,采用Oden等提出的非局部摩擦定律代替经典的库仑摩擦定律,利用主应力法或工程法建立了相应问题的积微分形式的力平衡方程.在简化的情况下,采用摄动法求得所论问题的近似解,并分析了影响应力的非局部效应的相关因素.     

Magnetic properties of nickel-zinc ferrites synthesized from liquid solutions produced in chemical and electrochemical processing of metals

Nickel-zinc ferrite was prepared by coprecipitation from liquid waste formed in chemical and electrochemical processing of metals.     

Rational Homotopy Theory and Nonnegative Curvature

in this note, we answer positively a question by Belegradek and Kapovitch about the relation between rational homotopy theory and a problem in Riemannian geometry which asks that total spaces of which vector bundles over compact non-negative curved manifolds admit （complete） metrics with non-negative curvature.     

关于非球面制造技术的看法

列举了现代诸高科技领域对非球面光学系统的需求实例，如短波光学，空间光学，红外光学，微电子技术等。然后比较讨论了刀口阴影法与数字干涉检验的优缺点。在非球面修磨方法方面，首先肯定了计算机辅助加工是发展的方向，指出其主要优点在于“失误”造成的反复率大大降低。最后对非球面技术提出了总的看法，并对检测方法和修磨方法提出了几个研究课题。     

无机螺旋体超分子配合物的组装、应用和结构转化研究进展

简述了近年来报道的具有新颖结构和性能的无机螺旋体超分子配合物的组装、应用和结构转化方面的最新进展,并展望了无机螺旋体的发展前景及其开发应用潜力。     

甲烷在二元碱土金属复合体系催化剂上的氧化偶联

碱土金属氧化物或碳酸盐为多种类型甲烷氧化偶联制取C_2烃催化剂的重要组分之一.有关纯碱土金属氧化物及含氧酸盐的研究表明,这类化合物具有较强的表面碱性及高温P型半导性而对活化甲烷生成C_2烃有较高活性,关于不同碱土金属化合物之间混合形成的二元碱土金属复合体系催化剂的报导仍不多见,Aika等人曾报导用BaO与CaO或MgO混合的催化剂上在1073K时可以获得61.1%C_2烃选择性和14.2%的C_2烃收率,但BaO易在反应条件下与水反应生成Ba(OH)_2而腐蚀器壁,不利于长期操作.本文报导了一系列不同碱土金属化合物之间形成的二元碱土复合体系催化剂上甲烷氧化偶联的反应结果.结果表明,这类催化剂由于其结构稳定、活性好而值得进一步研究.     

水合硝酸钕和18C6配合物的合成与性质研究

证实了18C6和水合硝酸钕在乙腈、丙酮和无水醇中均可形成Nd(NO_3)_3·18C6和[Nd(NO_3)_3]_4[18C6]_3两种类型的配合物如果按盐、醚摩尔比≤1:1配料,室温下充分反应,必然生成1:1型配合物;如果按盐、醚摩尔比≥4:3配料,室温下充分反应,必然生成4:3型配合物。两种配合物都是固液同成分化合物。两种配合物在上述三种溶剂中的溶解度都非常小。实现了两种配合物在溶液中的相互转变,讨论了转变的条件。提出了用红外光谱和热重曲线定性鉴别两种配合物的方法。