Adsorption properties of nucleobases on Fe, Co, Ni loaded TiO2 surface from first principles calculations.

[Display omitted] • The effect of magnetic ions Co, Fe and Ni on the adsorption of nucleobases on the TiO 2 (1 1 0) surface were studied. • Ni is conducive to the adsorption performance due to the interaction between it and O atoms, and the Ni add-on site was proved to have good adsorption performance. • The solvent effect was considered to better simulate the environment in which these materials might be used. First-principles calculations were performed to study the adsorption properties of TiO 2 /M (M=Co or Fe or Ni) used as materials for DNA detection. The absorption energy, magnetic moment, density of states and charge transfer were studied to distinguish the effect of magnetic atoms in TiO 2 used for DNA detection. Among the three doping systems, the Ni-doped TiO 2 (TiO 2 /Ni) shows the best adsorption properties. Therefore, the Ni add-on TiO 2 (TiO 2 + Ni) has been further studied as a contrast. Additionally, solvent effects were considered in order to better simulate the biological environment. The Ni element may have promising application potential for the DNA detection. [ABSTRACT FROM AUTHOR]