First-Principle Investigation of O_2 Adsorption on the NiTi Alloy (110) Surface

摘要

The discrete-variational method within the framework of density functional theory was used to investigate the process of O_2 adsorption occurring on the surface of NiTi alloy. The calculated results showed that O_2 exhibits the adsorption state of O_2~(delta-) (0.36< delta <0.70). O_2 only interact with one nearest surface Ti atom, and the Ti atom only adsorbs one oxygen atom of the O_2 molecule. Other cluster atoms would not be influenced in the adsorption process. The density of state analysis showed that the interaction between Ti and 0 atom is mainly contributed to 2p (O) and 4s (Ti) orbitals.