Abstract: In order to explore the adsorption behavior and adsorption selectivity of basic nitrogen compounds pyridine, aniline, quinoline and hydrocarbons toluene, benzene, cyclohexane, hexane on the anatase TiO2(a-TiO2), the adsorption configurations, adsorption energy, Mulliken charge transfer, differential charge density, and density of states of pyridine, aniline and quinoline on the a-TiO2(101) surface has been investigated by simulation method. The results showed that the adsorption energies of pyridine, aniline and quinoline on the a-TiO2(101) surface are -188.59, -100.99, -201.63 kJ/mol, respectively, and the three nitrogen compounds can be stably adsorbed on the a-TiO2(101) surface, the adsorption stability followed the order of quinoline> pyridine > aniline. All of them transfer a certain amount of electrons to the a-TiO2(101) surface to form nitride→a-TiO2(101), Pyridine and quinoline can form N-Ti chemical bonds when adsorbed on the a-TiO2(101) surface, and hydrogen bonds are formed by the amino H of aniline and O of the a-TiO2(101) surface.The adsorption energies of toluene, benzene, cyclohexane, hexane on the a-TiO2(101) surface are similar and all of them are weaker than those of basic nitrogen. a-TiO2 can selectively removes basic nitrogen from diesel. The experiments on the adsorption of basic nitrogen by a-TiO2 showed that a-TiO2 had a good adsorption and removal effect on basic nitrogen.

Key words: titanium oxide, adsorption, nitride, diesel, simulation calculation