Quantum chemistry study on adsorption of azobenzene on kaolinite surfaces
Lu Lian · 2009
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 FTIR analyses indicate that the azobenzene adsorbed on the siloxane surface of kaolinite.