Adsorption of some important tautomers of 5-amino tetrazole on the (001) and (101) surfaces of anatase: Theoretical study

作者：Chermahini Alireza Najafi; Farrokhpour Hossein^*; Zeinodini Abbas

来源：Journal of Molecular Structure, 2016, 1121: 203-214.

DOI：10.1016/j.molstruc.2016.05.062

• Adsorption
• Anatase surface
• 5-Amino tetrazole
• DFT
• Deformation
• TiO2

In the present work, the adsorption of some important tautomers of 5-amino tetrazole (5-AT) on the (101) and (001) surface of anatase have been studied, theoretically. The adsorption energies of the tautomers, with (E-ad) and without (Ead-p) considering the deformation energy, were calculated for the different adsorption configurations. The calculations showed that the highest value of Ead-p on the (001) surface (-188.84 kcal/mol) is related to the chemical adsorption of the 1H tautomer from the N-N of the tetrazole ring (1HATc) accompanied with the cleavage of the N-H bond of the tautomer and forming O-2c-H bond on the surface. It was found that the (101) surface is more active for the chemical adsorption of the tautomers compared to the (001) surface. The deformation of the surface and tautomer upon the adsorption were also studied and it was observed that the deformation of the (101) surface is more than that of (001) surface. The change in the energy band gap and density of states (DOS) of the selected TiO2 due to the adsorption of the tautomer were also studied. Finally, the effect of the solvent molecules (acetonitrile) on the chemical adsorption of the 1H tautomer on the (001) surface with the highest value of Ead-p (1HATc) were studied. It was observed that by increasing the number of solvent molecules the value of Ead-p become more negative and the reactivity of the surface increases.

• 出版日期2016-10-5