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
Link to Publisher's Edition
Jedidi, A., Markovits, A., Minot, C., Abderrabba, M., & Van Hove, M. (2014). CO dissociation on magnetic Fen clusters. Physical Chemistry Chemical Physics, 16 (38), 20703-20713. https://doi.org/10.1039/C4CP01527D