Chemisorption of CH2O on N-doped TiO2 anatase nanoparticle as modified nanostructure media: A DFT study

Abstract

The structural and electronic properties of N-doped TiO2 anatase nanoparticles and their effects on the adsorption of formaldehyde molecule have been investigated using the density functional theory computations. Given the need to better understand the behavior of the adsorbed CH2O molecule on the anatase nanoparticle, we report results of density functional theory studies of the N-doped nanoparticles, as well as complex systems consisting of the CH2O molecule bound to a TiO2 nanoparticle. N-doped nanoparticle was obtained by substitution of nitrogen atom of TiO2 instead of oxygen atom. Adsorptions of the CH2O molecule on the dangling oxygen atom, twofold coordinated oxygen atom and doped nitrogen atom sites of the pristine and N-doped anatase nanoparticles were investigated. The results presented include structural parameters such as adsorption energies, bond lengths and bond angles and electronic properties such as density of states, spin distribution densities and molecular orbitals. It was found that the adsorption of the CH2O molecule on the dangling oxygen of considered N-doped TiO2 anatase nanoparticles is energetically more favorable than the adsorption on the undoped ones. It means a more stable configuration compared to the undoped nanoparticle adsorption, but not as stable as the CH2O adsorption on the doped nitrogen site of N-doped nanoparticles.