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

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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.

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Authors and Affiliations

  1. Dalian University of Technology, Dalian, China

    Hua Ying-jie (Assoc. Prof.), Liu Xin, Meng Chang-gong & Yang Da-zhi

  2. Department of Chemistry, Hainan Normal University, Hainan, China

    Hua Ying-jie (Assoc. Prof.)

Authors
  1. Hua Ying-jie
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  2. Liu Xin
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  3. Meng Chang-gong
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  4. Yang Da-zhi
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Additional information

HUA Ying-jie: Born in 1966.

Funded by the National Natural Science Foundation of China (No. 50081001)

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Ying-jie, H., Xin, L., Chang-gong, M. et al. The theoretical study of O2 adsorption on NiTi (100) and (110) surfaces. J. Wuhan Univ. Technol.-Mat. Sci. Edit. 18, 6–10 (2003). https://doi.org/10.1007/BF02838789

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  • DOI: https://doi.org/10.1007/BF02838789

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