Journal of Materials Science

, Volume 54, Issue 7, pp 5561–5569 | Cite as

Ab initio atomistic thermodynamical study of oxygen desorption and nitrogen adsorption on \(\hbox {Ti}_2\hbox {O}_3\) surfaces

  • Mun-Hyok RiEmail author
  • Un-Son Ri
  • Kyong-Il Kim
  • Yun-Sop Sin
Computation and theory


Five surfaces with low Miller indices, including (001), (011), (111), (01\(\bar{1}\)) and (11\(\bar{1}\)), were generated by cleaving rhombohedral \(\hbox {Ti}_2\hbox {O}_3\), and their surface energies were compared, which showed that (011) is cleaved more easily than others, followed by (001), (111), (01\(\bar{1}\)) and (11\(\bar{1}\)), so that we focused on (011), (001) and (111) surfaces. Phase diagram of stoichiometric, oxygen-deficient and nitrogen-substituted \(\hbox {Ti}_2\hbox {O}_3\) (001) surfaces indicated that oxygen evaporation does not take place on stoichiometric surface, and oxygen-to-nitrogen substitution is not a indirect (two-step) process (oxygen evaporation, followed by nitrogen substitution into oxygen vacancies). It was proved from minimum energy path (MEP) and DFT total energy curves over MEP that the energy barrier of direct oxygen-to-nitrogen substitution process is lower than indirect process, and therefore, direct process is easier to take place than indirect process.



The simulation has been carried out on the HP Blade System c7000 (HP BL460c) that is owned and managed by Faculty of Materials Science, Kim Il Sung University.

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflicts of interest.


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Authors and Affiliations

  1. 1.Institute of Nano TechnologyKim Il Sung UniversityRyongnam Dong, PyongyangDemocratic People’s Republic of Korea
  2. 2.Faculty of PhysicsKim Il Sung UniversityRyongnam DongDemocratic People’s Republic of Korea

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