Reaction mechanism of ammonia oxidation over RuO2(1 1 0): A combined theory/experiment approach

Combining state-of-the-art density functional theory (DFT) calculations with high resolution core level shift spectroscopy experiments we explored the reaction mechanism of the ammonia oxidation reaction over RuO₂(1 1 0). The high catalytic activity of RuO₂(1 1 0) is traced to the low activation energies for the successive hydrogen abstractions of ammonia by on-top O (less than 73 kJ/mol) and the low activation barrier for the recombination of adsorbed O and N (77 kJ/mol) to form adsorbed NO. The NO desorption is activated by 121 kJ/mol and represents therefore the rate determining step in the ammonia oxidation reaction over RuO₂ (1 1 0).     

如何提高高等数学课堂教学的质量

数学的课堂教学过程是在教师的传授和指导下进行学习、掌握数学知识、技能、思想、方法的一种认识过程.影响数学课堂教学质量的因素是多方面的,本文仅就提高高等数学课堂教学质量谈几点个人的认识.     

开发自创性实验的策略

为了优化教学行为,提高教学质量,有必要开发一些自创性实验.结合教学和实践经验,总结了开发自创性实验的10种策略.     

改革物理实验教学,培养学生创新能力

改革传统的物理实验教学内容,增加综合性、设计性、障碍性实验,开放实验室,培养学生的创新能力。     

Preparation and characterization of carbamoylphosphonate(CMPO) silane grafted on various mesoporous silicas

The carbamoylphosphosphonate silane (CMPO analogue; 2-(diphenylphosphoryl)-N-(3-(triethoxysilyl)propyl) acetamide) modified mesoporous silica was prepared via a post-synthesis grafting method for the effective purification of rare earth elements. The guest CMPO analogue was synthesized by direct coupling reaction of 2-(diphenylphosphoryl) acetic acid and 3-(triethoxysilyl)propan-1-amine. Various mesoporous silicates such as MCM-41, SBA-15, or amorphous silica nanoparticles were adopted as host materials. The resulting surface-modified mesoporous materials were characterized with respect to their structural integrity, surface area, and pore size and the concentration of the CMPO silane species. These CMPO functionalized periodic mesostructured silicates offer the potential of applications as catalysts, sensors, or environmental sorbents.     

Constraining WIMP magnetic moment from CDMS II experiment

We consider a degenerate or a nearly degenerate dark matter sector where a sizable magnetic moment of a (almost) Dirac type neutral dark matter candidate N is anticipated. Then, due to soft photon exchange, the cross-section in direct detection of N   can be enhanced at low Q²$Q^2$ region. We discuss the implication of this type of models in view of the recent CDMS II report.     

地方综合性大学物理实验精品课程建设的探讨

精品课程建设是高等学校提高教学质量的重要措施之一。地方综合性大学进行精品课程建设应该突出地方大学的特点,本文从师资队伍、教材建设、教学方法和手段、教学条件和网络建设方面进行了初步探讨。     

润滑油对超临界压力CO_2对流换热特性影响

本文对含有少量润滑油对冷却条件下水平细圆管中超临界压力二氧化碳的对流换热特性进行了实验研究,并与相应不含润滑油的工况及已有经验关联式进行对比。实验结果表明,润滑油会使冷却工况下超临界压力二氧化碳的对流换热恶化,尤其是二氧化碳温度在准临界温度附近时,恶化现象更显著。本文提出了用于计算含润滑油时冷却工况下超临界压力二氧化碳对流换热的经验关联式,其计算结果与90%以上实验数据的偏差在25%以内。     

酸蚀与紫外激光预处理结合提高熔石英损伤阈值

采用HF酸刻蚀和紫外激光预处理相结合的方式提升熔石英元件的负载能力,用质量分数为1%的HF缓冲溶液对熔石英刻蚀1~100 min,综合透过率、粗糙度和损伤阈值测试结果,发现刻蚀时间为10 min的熔石英抗损伤能力最佳。采用355 nm紫外激光对HF酸刻蚀10 min的熔石英进行预处理,结果表明：紫外预处理能量密度在熔石英零损伤阈值的60%以下时,激光损伤阈值单调递增;能量到达80%时,阈值反而低于原始样片的损伤阈值。适当地控制酸蚀时间和紫外激光预处理参数能有效提高熔石英的抗损伤能力。     

An NMR, IR and theoretical investigation of (1)H chemical shifts and hydrogen bonding in phenols

The change in (1)H NMR chemical shifts upon hydrogen bonding was investigated using both experimental and theoretical methods. The (1)H NMR spectra of a number of phenols were recorded in CDCl(3) and DMSO solvents. For phenol, 2- and 4-cyanophenol and 2-nitrophenol the OH chemical shifts were measured as a function of concentration in CDCl(3). The plots were all linear with concentration, the gradients varying from 0.940 (phenol) to 7.85 (4-cyanophenol) ppm/M because of competing inter- and intramolecular hydrogen bonding. Ab initio calculations of a model acetone/phenol system showed that the OH shielding was linear with the H...O=C distance (R) for R < 2.1 A with a shielding coefficient of - 7.8 ppm/A and proportional to cos(2)phi where phi is the H...O=C--C dihedral angle. Other geometrical parameters had little effect. It was also found that the nuclear shielding profile is unrelated to the hydrogen bonding energy profile. The dependence of the OH chemical shift on the pi density on the oxygen atom was determined as ca 40 ppm/pi electron. This factor is similar to that for NH but four times the value for sp(2) hybridized carbon atoms. The introduction of these effects into the CHARGE programme allowed the calculation of the (1)H chemical shifts of the compounds studied. The CHARGE calculations were compared with those from the ACD database and from GIAO calculations. The CHARGE calculations were more accurate than other calculations both when all the shifts were considered and also when the OH shifts were excluded. The calculations from the ACD and GIAO approaches were reasonable when the OH shifts were excluded but not as good when all the shifts were considered. The poor treatment of the OH shifts in the GIAO calculations is very likely due to the lack of explicit solvent effects in these calculations.