title: Effect of hydrogen on O2 adsorption and dissociation on a TiO2 anatase (001) surface.
abstract: The effect of hydrogen on the adsorption and dissociation of the oxygen molecule on a TiO2 anatase (001) surface is studied by first-principles calculations coupled with the nudged elastic band (NEB) method. Hydrogen adatoms on the surface can increase the absolute value of the adsorption energy of the oxygen molecule. A single H adatom on an anatase (001) surface can lower dramatically the dissociation barrier of the oxygen molecule. The adsorption energy of an O2 molecule is high enough to break the O=O bond. The system energy is lowered after dissociation. If two H adatoms are together on the surface, an oxygen molecule can be also strongly adsorbed, and the adsorption energy is high enough to break the O=O bond. However, the system energy increases after dissociation. Because dissociation of the oxygen molecule on a hydrogenated anatase (001) surface is more efficient, and the oxygen adatoms on the anatase surface can be used to oxidize other adsorbed toxic small gas molecules, hydrogenated anatase is a promising catalyst candidate.
authors: Department of Physics ,Wuhan University, Wuhan 430072, P. R. China.
authors: Liangliang
authors: L
authors: Liu
authors: Zhu
authors: Z
authors: Wang
authors: Chunxu
authors: C
authors: Pan
authors: Wei
authors: W
authors: Xiao
authors: Kyeongjae
authors: K
authors: Cho