First-principles calculation of the absorption of CO on (N, Fe) co-doped anatase TiO<sub>2</sub>(100) surface
Abstract
Extensive first-principles calculations are carried out to investigate N and Fe codoped, with three different near neighboring and faraway cases, anatase TiO<sub>2</sub>(100) surfaces in terms of structure optimizations, bonding and electronic structure analyses. The main focus of the study is on the preferably surface properties of codoped- promoted anatase TiO<sub>2</sub>(100) and their interactions with CO. By performing PBE+U <italic>ab initio</italic> molecular dynamics simulations, it is demonstrated that the adsorptions of CO at the surface of pure TiO<sub>2</sub> and faraway co-doped one are different from near neighboring co-doped one. Due to the near neighboring co-doped of N and Fe atoms in the (100) face, the charges shift from absorb atoms to Carbon and change the absorption properties of CO at surface.
