官能团修饰对MOF-5的气体分子吸附影响

采用紧束缚近似计算方法,研究了金属有机骨架(MOF-5)和不同官能团(―NO2,―NH2,―CH3,―OZn)修饰后的MOF-5不同吸附位点的CO2等温室气体和部分工业废气吸附性能以及对不同气体的选择性吸附能力.结果表明,对于未修饰的MOF-5,位点I和II是主要的吸附位点,最大吸附能可达-0.25eV.官能团修饰提高了MOF-5对CO2的吸附能力,其与官能团活性和局部位型密切相关.其中―NO2修饰使各位点的CO2吸附能力都有一定提高.同时,―NO2修饰后MOF-5对空气环境(O2,N2,H2O,CO2),工业废气环境(CO2,CO,NO,NO2,SO2,SO3)中不同气体有明显的选择性吸附能力.     

KdV-Burgers方程行波解的稳定性

对KdV-Burgers方程的行波解进行线性稳定性分析,数值结果表明：对于正耗散情形,其行波解是稳定的;对于负耗散情形,其行波解是不稳定的.其次构造有限差分法对其行波解进行非线性动力学演化,结果表明：对于正耗散情形,KdV-Burgers方程的行波解是稳定的.本文结果修正和完善了相关文献中所得结论.     

微波法合成邻异丁烯氧基苯酚

对在微波催化条件下邻苯二酚和氯代异丁烯单醚化反应进行了研究,考察了各种不同碱、相转化剂、溶剂、微波功能和反应时间对反应的影响,邻异丁烯氧基苯酚的收率由常规方法的５４％提高到６８％,反应速率是常规方法的１２０倍。     

Synthesis and thermoelectric properties of Bi-doped SnSe thin films

Bi doped n-type SnSe thin films were prepared by chemical vapor deposition (CVD) and their structure and thermoelectric properties were studied. The x-ray diffraction patterns, x-ray photoelectron spectroscopy, and microscopic images show that the prepared SnSe thin films were composed of pure SnSe crystals. The Seebeck coefficients of the Bi-doped SnSe were greatly improved compared to that of undoped SnSe thin films. Specifically, Sn_0.99Bi_0.01Se thin film exhibited a Seebeck coefficient of -905.8μV·K^-1 at 600 K, much higher than 285.5 μV·K^-1 of undoped SnSe thin film. Further first-principles calculations reveal that the enhancement of the thermoelectric properties can be explained mainly by the Fermi level lifting and the carrier pockets increasing near the Fermi level due to Bi doping in the SnSe samples. Our results suggest the potentials of the Bi-doped SnSe thin films in thermoelectric applications.     

磁化尘埃等离子体中的冲击波及其横向扰动稳定性

利用双曲函数法得到ZKB方程的一组冲击波解,并对波在横向扰动下的动力学稳定性进行研究.对冲击波解进行线性稳定性分析,并构造高精度的有限差分格式求解所得本征值问题.结果表明：对于正耗散的情形,该冲击波在线性意义下稳定;对于负耗散情形,该冲击波在线性意义下不稳定.构造有限差分格式对受扰动的冲击波进行非线性动力学演化,结果表明：对于正耗散的情况,该冲击波是稳定的.