丙烯和氧等离子体直接气相合成环氧丙烷

在室温和大气压下,在针板式反应器中,通过脉冲电晕放电等离子体对分子氧和丙烯直接合成环氧丙烷的活化作用,考察了放电电极间距、电晕放电脉冲电压以及电晕放电重复频率参数对丙烯转化率、环氧丙烷产率和其选择性的影响,反应物及各产物通过在线色谱法进行分析．实验结果表明,在室温和大气压下,用脉冲电晕等离子体法可转化丙烯和氧气直接生成环氧丙烷,适当调节上述各参数可提高环氧丙烷的收率．当反应气总流速为200mL／min,极间距为4mm,脉冲放电电压为18kV,放电频率为120Hz时,环氧丙烷的收率、丙烯的转化率及环氧丙烷的选择性分别为5．15％,19．15％和26．89％．     

Time-dependent Density Functional Theory Study on the Electronically Excited States of N-Methylformamide in Aqueous Solution

Excited-state hydrogen-bonding dynamics of N-methylformamide (NMF) in water has been investigated by time-dependent density functional theory (TDDFT) method. The ground-state geometry optimizations were calculated by density functional theory (DFT) method, while the electronic transition energies and corresponding oscillation strengths of the low-lying electronically excited states of isolated NMF, water monomers and the hydrogen-bonded NMF-H 2 O were calculated by TDDFT method. According to Zhao's rule on the excited-state hydrogen bonding dynamics, our results demonstrate that the intermolecular hydrogen bond C=O···O-H is strengthened and weakened in different electronically excited states. The hydrogen bond strengthening and weakening in the electronically excited state plays an important role in the photophysics of NMF in solutions.     

大晶粒钛硅沸石TS-1晶貌的离子蚀刻改性

钛硅沸石 TS- 1 [1] 的微孔体系由同是十元氧环的直通道和“Z”字形通道相交而成 ,孔径 0 .5 1～ 0 .5 6nm,晶体结构与硅铝 ZSM- 5沸石的 MFI结构相同 .TS- 1能以稀双氧水为氧源 ,使烃类发生选择氧化 ,生成含氧化合物 [2～ 8] .并已在催化苯酚羟基化和环己酮氨氧化方面实现了工     

掺杂质子化石墨相氮化碳增强碳基太阳能电池中钙钛矿的结晶

钙钛矿层的品质极大影响钙钛矿太阳能电池性能. 然而,在溶液法生成多晶钙钛矿膜过程中会不可避免地形成缺陷和陷阱位. 通过在钙钛矿层中嵌入添加物改善钙钛矿晶化,用于减少和钝化缺陷是非常重要的. 本文合成一种环境友好的二维纳米材料质子化石墨相氮化碳(p-g-C₃N₄),并掺杂于碳基钙太阳能电池的钙钛矿层中. 实验证明,在钙钛矿前驱体溶液中添加p-g-C₃N₄不仅能调解碘铅甲胺(MAPbI₃)结晶的成核和生长速率,获得大晶粒尺寸的平滑表面,还能减少钙钛矿层的本征缺陷. 质子化过程在氮化碳表面引入活性基团-NH₂/-NH₃,它们和钙钛矿晶体表面N-H键发生强化学作用,有效地钝化电子陷阱,提高钙钛矿结晶质量. 结果表明,与不掺杂的对照电池(效率为4.48%)和掺杂石墨相氮化碳(g-C₃N₄)电池(效率为5.93%)相比,掺杂质子化石墨相氮化碳(p-g-C₃N₄)的电池获得了6.61%的较高效率. 本工作展示了一种通过掺杂改性添加物改善钙钛矿膜的简单方法,为碳基钙钛矿太阳能电池的低成本制备提供了建议.     

Effect of ro-vibrational excitation of NeH~+ on the stereodynamics for the reactions H+NeH~+(v=1-3,j=1,3,5) →H_2~++Ne

The stereodynamics of the abstraction reaction H + NeH+(v = 1-3,j = 1,3,5) → H2+ + Ne is studied theoretically with a quasi-classical trajectory method on a new ab initio potential energy surface [ S J,Zhang P Y,Han K L and He G Z 2012 J.Chem.Phys.132 014303].The effects of vibrational and rotational excitation of reagent molecules on the polarization of the product are investigated.The reaction cross sections,the distributions of P(θr),P(φr),and polarizationdependent differential cross sections(PDDCSs) are calculated.The obtained cross sections indicate that the title reaction is a typical barrierless atom(ion)-ion(molecule) reaction.The initial vibrational excitation and rotational excitation of reagent molecules have distinctly different influences on stereodynamics of the title reaction,and the possible reasons for the differences are presented.     

锻造镦粗Mo-La2O3的横向塑性和组织

利用锻造镦粗工艺制备了高横向塑性Mo-La2O3棒材,并检测了其在退火过程中横向弯曲性能,观察了其组织结构,利用SEM进行了断口形貌分析。结果表明:Mo-La2O3棒经锻造镦粗变形85%后横向具有较好的塑性,延伸率达到了2%,在退火过程中横向塑性逐渐升高,在1200℃时延伸率达到10%以上,经1570℃退火1 h后,合金发生了再结晶,此时延伸率为1.5%;Mo-La2O3棒中形成了大量的位错胞亚结构,胞内有大量的位错缠结在一起,这些位错还被La2O3钉扎;Mo-La2O3棒经1200℃退火后,断口有"分层"现象,且断口上具有明显的河流状花样和解理台阶,断裂面上伴有大量塑性变形的韧带和撕裂岭。     

化学钢化工艺对钢化玻璃耐磨性的影响

采用化学钢化处理工艺对玻璃进行化学钢化处理,化学钢化过程在430～500 ℃的熔融KNO3中于2～8 h下经离子交换处理完成,采用JM-I型漆膜磨耗仪评价化学钢化玻璃的磨损性能,采用光学显微镜对化学钢化玻璃的磨痕表面形貌进行观察,采用CMT5204型电子多功能试验机测定化学钢化玻璃在化学钢化及磨损前后的弯曲强度变化,并结合其磨损量分析其耐磨性.结果表明,在相同摩擦条件(2.5 N,80 s)下,原片玻璃的磨痕数量较多、深度较大,而经化学钢化处理后玻璃表面的磨痕较浅;化学钢化玻璃摩擦后的残余弯曲强度比未摩擦时下降11%左右,而原片玻璃下降约50%,说明化学钢化可以明显改善玻璃的耐磨性.