First-principles study of adsorption and diffusion of oxygen on surfaces of TiN, ZrN and HfN

Fangyu Guo, Jianchuan Wang, Yong Du, Jiong Wang, Shun Li Shang, Songlin Li, Li Chen

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24 Scopus citations


Using first-principles calculations based on density functional theory, we systematically study the adsorption and diffusion behaviors of single oxygen (O) atom on the (0 0 1) surfaces of TiN, ZrN and HfN nitride coatings. The top of N site (top(N)) is the most energetic favorable site for O atom and followed by the hollow site for all the three nitrides. O atom tends to diffuse on the (0 0 1) surfaces of the nitrides from the top of transition metal top(TM) sites to a neighboring top(TM) sites by avoiding N sites. The adsorption of O on ZrN and HfN is more stable than that on TiN. Our findings could explain the experimental phenomenon that the oxide thickness of TiN is smaller than that of ZrN under the same oxidation conditions.

Original languageEnglish (US)
Pages (from-to)457-462
Number of pages6
JournalApplied Surface Science
StatePublished - Sep 15 2018

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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