摘要
利用Gaussian98软件,采用量子化学从头算计算方法,研究有机分子偶氮苯在高岭石表面的吸附作用.不同位置的吸附结果比较表明,吸附后体系稳定性强弱及电子发生转移的可能性大小依次是平行于硅氧烷表面、平行(010)面、平行[AlO4]八面体表面.芳香环上的π键和硅氧烷表面的O原子均相互作用,电子从偶氮苯上的C和N原子流向高岭石表面的O原子.对吸附复合物进行了X射线粉末衍射(XRD)、红外光谱(FTIR)测试及结构分析,结果表明,偶氮苯吸附到高岭石的硅氧烷表面.
Adsorption of organic molecule azobenzene on the kaolinite surfaces was calculated using ab-initio quantum chemistry method. The results show that adsorption of azobenzene on the siloxane surface of kaolinite has the lowest energy, and therefore, the siloxane surface is the most possible reaction position for adsorbing azobenzene. Adsorption of azobenzene at different surface positions of kaolinite suggests that the stability of the reaction models and the possibility of electron transfer decrease as the following order： the siloxane surface, side （010） plane, the surface of gibbsite layer. Azobenzene adsorption at other positions of kaolinite surface the adsorption reaction will probably not occur according to the higher energies and lower electron transfer of the reaction models. The XRD and FI＇IR analyses indicate that the azobenzene adsorbed on the siloxane surface of kaolinite.
出处
《分子科学学报》
CAS
CSCD
北大核心
2009年第1期31-37,共7页
Journal of Molecular Science
基金
教育部科学技术研究重点资助项目(107076)
