The theoretical study of O₂ adsorption on NiTi (100) and (110) surfaces

Abstract

The discrete variational Xa method (DV-Xα) within the framework of density-functional theory was applied to study O₂ molecule adsorption on NiTi (100) and (110) surfaces. The bond order and charge distribution between Ti and O atoms for two possible O₂ molecule adsorption ways on NiTi (100) and (110) surfaces were calculated. It is found that the adsorption way for O−O bond perpendicular to NiTi surface is preferred to that for O−O bond parallel to NiTi surface, and O₂ molecule only interacted with one nearest surface titanium atom during the adsorption process. Mulliken population and the partial density of state analysis show that the interaction between Ti and O atoms is mainly donated by O 2p and Ti 4s electrons on NiTi(110) surface, O 2p and Ti 4s, 4p electrons on NiTi(100) surface, respectively. The total density of state analysis shows that NiTi(100) surface is more favorable for O₂ molecule adsorption.

Keywords

NiTi alloy / surface adsorption / bond order / discrete variational Xα method

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