CO dissociation on magnetic Fen clusters

Abstract
This work theoretically investigates the CO dissociation on Fen nanoparticles, for n in the range of 1-65, focusing on size dependence in the context of the initial step of the Fischer-Tropsch reaction. CO adsorbs molecularly through its C-end on a triangular facet of the nanoparticle. Dissociation becomes easier when the cluster size increases. Then, the C atom is bonded to a square facet that is generated as a result of the adsorption if it does not yet exist in the bare cluster, while the O atom is adsorbed on a triangular facet. In the most stable situation, the two adsorbed atoms remain close together, both having in common one shared first-neighbor iron atom. There is a partial spin quenching of the neighboring Fe atoms, which become more positively charged than the other Fe atoms. The shared surface iron atom resembles a metal-cation from a complex. Despite the small size of the iron cluster considered, fluctuations due to specific configurations do not influence properties for n > 25 and global trends seem significant.

Citation
Jedidi, A., Markovits, A., Minot, C., Abderrabba, M., & Van Hove, M. A. (2014). CO dissociation on magnetic Fenclusters. Phys. Chem. Chem. Phys., 16(38), 20703–20713. doi:10.1039/c4cp01527d

Acknowledgements
A.J is grateful to the King Abdullah University of Science and Technology for the support. This research used the resources of the KAUST Supercomputing Laboratory under the project k199. MAVH was supported by the HKBU Strategic Development Fund.

Publisher
Royal Society of Chemistry (RSC)

Journal
Phys. Chem. Chem. Phys.

DOI
10.1039/c4cp01527d

PubMed ID
25162295

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