American Chemical Society
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Adsorption of Hexacyclic C6H6, C6H8, C6H10, and C6H12 on a Mo-Terminated α‑Mo2C (0001) Surface

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journal contribution
posted on 2013-04-11, 00:00 authored by Xingchen Liu, Alexander Tkalych, Baojing Zhou, Andreas M. Köster, Dennis R. Salahub
Density functional theory (DFT) calculations were performed for the adsorption of hexacyclic C6H6, C6H8, C6H10, and C6H12 molecules/radicals on the Mo-terminated α-Mo2C (100) surface. A cluster model, Mo38C19, was used to simulate the finite surface of an ultradispersed α-Mo2C catalyst. On adsorption, benzene retains a flat geometry, predominantly on the 3-fold hollow sites with 30 degree orientation between the C–C bond of benzene and the Mo–Mo bond of the catalyst. C6H8 also sits flat on the surface, binding strongly with it. However, the stabilization energy shows that it is unstable on the surface and tends to be further hydrogenated or decomposes before desorption. C6H10, on the contrary, binds less strongly to the surface but shows a relatively higher stability on the surface. C6H12 binds very loosely with the surface but showed high stability, indicating a high preference for desorption.