A mechanism for TiO2 formation on stepped TiN(001) from first-principles calculations

Minki Hong, Dong Hwa Lee, Simon R. Phillpot, Susan B. Sinnott

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

The adsorption of O2 on the TiN(001) stepped surface and the consequent formation of surface oxide have been characterized using first-principles calculations. The adsorption and dissociation of O2 on both the flat and the stepped surface are predicted to be spontaneous. Compared with the flat surface, however, the dissociation of O2 on the stepped surface is predicted to be more exothermic. A formation mechanism for TiO2 at the step is proposed that includes a nitrogen exit channel that enables further oxidation.

Original languageEnglish (US)
Pages (from-to)384-388
Number of pages5
JournalJournal of Physical Chemistry C
Volume118
Issue number1
DOIs
StatePublished - Jan 9 2014

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dissociation
adsorption
Adsorption
flat surfaces
Oxides
nitrogen
Nitrogen
oxidation
oxides
Oxidation

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Hong, Minki ; Lee, Dong Hwa ; Phillpot, Simon R. ; Sinnott, Susan B. / A mechanism for TiO2 formation on stepped TiN(001) from first-principles calculations. In: Journal of Physical Chemistry C. 2014 ; Vol. 118, No. 1. pp. 384-388.
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A mechanism for TiO2 formation on stepped TiN(001) from first-principles calculations. / Hong, Minki; Lee, Dong Hwa; Phillpot, Simon R.; Sinnott, Susan B.

In: Journal of Physical Chemistry C, Vol. 118, No. 1, 09.01.2014, p. 384-388.

Research output: Contribution to journalArticle

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