Institute of Computational and Theoretical Studies
CO dissociation on magnetic Fen clusters
© the Partner Organisations 2014.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.
Source Publication Title
Physical Chemistry Chemical Physics
Royal Society of Chemistry
Jedidi, Abdesslem, Alexis Markovits, Christian Minot, Manef Abderrabba, and Michel A. Van Hove. "CO dissociation on magnetic Fen clusters." Physical Chemistry Chemical Physics 16.38 (2014): 20703-20713.