A Mechanism for TiO2 Formation on Stepped TiN(001) from First-Principles Calculations
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- 作者：Minki Hong ; Dong-Hwa Lee ; Simon R. Phillpot ; Susan B. Sinnott
- 刊名：Journal of Physical Chemistry C
- 出版年：2014
- 出版时间：January 9, 2014
- 年：2014
- 卷：118
- 期：1
- 页码：384-388
- 全文大小：347K
- ISSN：1932-7455
文摘
The adsorption of Ob>2 b> 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 Ob>2 b> on both the flat and the stepped surface are predicted to be spontaneous. Compared with the flat surface, however, the dissociation of Ob>2 b> on the stepped surface is predicted to be more exothermic. A formation mechanism for TiOb>2 b> at the step is proposed that includes a nitrogen exit channel that enables further oxidation.