First principle study of O2 adsorption on NiTi alloy (100) surface
O2在NiTi合金(100)表面吸附的理论研究

First principle pseudopotential plane wave calculations based on density functional theory and the generalized gradient approximation (GGA) have been used to study the electronic structure of NiTi (100) surface, adsorption and decomposition of O2 on the NiTi alloy (100) surface. The results show that Ti-terminated surface is more reactive than Ni-terminated surface. O2 is activated and will decompose after adsorption. Among several possible adsorption configurations considered, the most stable one corresponds to bridge configuration and the top configuration is unstable. Analysis of the structure and density of state (DOS) shows the interaction of oxygen atom and surface results mainly from the total contribution of valance orbital of oxygen atom and hybridized surface orbital of NiTi alloy.