A Mechanism for TiO2 Formation on Stepped TiN (001) from First-Principles Calculations
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SCOPUS
- Title
- A Mechanism for TiO2 Formation on Stepped TiN (001) from First-Principles Calculations
- Authors
- Hong, Minki; LEE, DONGHWA; Phillpot, Simon R.; Sinnott, Susan B.
- Date Issued
- 2014-01-09
- Publisher
- AMER CHEMICAL SOC
- Abstract
- The adsorption of O-2 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 O-2 on both the flat and the stepped surface are predicted to be spontaneous. Compared with the flat surface, however, the dissociation of O-2 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.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/96332
- DOI
- 10.1021/jp409494q
- ISSN
- 1932-7447
- Article Type
- Article
- Citation
- Journal of Physical Chemistry C, vol. 118, no. 1, page. 384 - 388, 2014-01-09
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- There are no files associated with this item.
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