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Surface structure and energetics of oxygen and CO adsorption on α-Mo2C(0001)
- Source :
-
Surface Science . Dec2005, Vol. 596 Issue 1-3, p212-221. 10p. - Publication Year :
- 2005
-
Abstract
- Abstract: Adsorption of oxygen and CO on Mo- and C-terminated α-Mo2C(0001) has been investigated at the density functional level of theory. On the Mo-terminated surface, the most stable adsorption configuration (1) has atomic oxygen capping the threefold Mo hollow position over a second layer carbon atom (V C, C vacancy site). On the C-terminated surface, the most stable adsorption configuration (8) has atomic oxygen capping the threefold Mo hollow site over a first layer carbon atom (H C, C hollow site). For CO adsorption, the most stable configuration (17) has CO capping structure over carbon vacancy (V C) on the Mo-terminated surface, but atop of the surface carbon with the formation of ketenylidene (Ch name="dbnd" />O) species on the C-terminated surface (21). Analysis of density of states reveals the metallic character of the clean and oxygen doped surfaces and the activation of the surfaces by oxygen adsorption. [Copyright &y& Elsevier]
- Subjects :
- *SEPARATION (Technology)
*ADSORPTION (Chemistry)
*CARBON compounds
*OXYGEN
Subjects
Details
- Language :
- English
- ISSN :
- 00396028
- Volume :
- 596
- Issue :
- 1-3
- Database :
- Academic Search Index
- Journal :
- Surface Science
- Publication Type :
- Academic Journal
- Accession number :
- 19039400
- Full Text :
- https://doi.org/10.1016/j.susc.2005.09.018