Effect of Platinum, Gold, and Potassium Additives on the Surface Chemistry of CdI2-Antitype Mo2C

Date

2017-11-01

Author

Dernirtas, Merve
Toffoli, Hande
Toffoli, Daniele

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Transition metal carbides are versatile materials for diverse industrial applications including catalysis, where their relatively low cost is very attractive. In this work, we present a rather extensive density functional theory study on the energetics of adsorption of a selection of atomic and molecular species on two Mo terminations of the CdI2 antitype phase of Mo2C. Moreover, the coadsorption of CO in the presence of preadsorbed metal atoms and its dissociative adsorption in the absence and presence of preadsorbed Pt and K were investigated. By using CO as a probe to understand the structural/electronic effects of the preadsorption of the metal atoms on the Mo2C(001) surface, we showed that K further enhances CO adsorption/activation on the surface, in contrast to the precious metals considered. Moreover, it was observed that the presence of both Pt and K stabilizes the transition state for the C-O bond dissociation, lowering the activation barrier for the dissociation of the C-O bond by about 0.3 and 0.4 eV, respectively.

Subject Keywords

Densıty-Functıonal Theory, Molybdenum Carbıde Catalysts, Tungsten Carbide, Co Adsorption, Evolution, Hydrogenation, 1st-Principles, Nanoparticles, Activation, Mo2c(001), Platinum, Metals, Adsorption, Gold, Molecules

URI

https://hdl.handle.net/11511/48447

Collections

Department of Physics, Article