کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
67779 | 48494 | 2007 | 10 صفحه PDF | دانلود رایگان |
Density functional theory (DFT) calculations have been carried out on the adsorption of CO on the (1 0 0), (0 0 1) and (0 1 0) surfaces of Fe3C. Both (1 0 0) and (0 0 1) have surface iron and carbon atoms, while (0 1 0) has only surface iron atoms. At 1/5 ML on (1 0 0), the most stable adsorption configuration has adsorbed CO at a three-fold site (three Fe atoms), followed by adsorbed surface ketenylidene at a four-fold site (three iron atoms and one carbon atom). At 1/6 ML on (0 0 1), the most stable adsorption configuration has adsorbed CO at a four-fold site (four iron atoms). With increased coverage, adsorption at different sites becomes possible and close in energy. On the metallic (0 1 0) surface, both two-fold and three-fold adsorptions are close in energy. The electronic states of the most stable adsorption structures have been analyzed accordingly.
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Journal: Journal of Molecular Catalysis A: Chemical - Volume 269, Issues 1–2, 18 May 2007, Pages 169–178