CO dissociation on magnetic Fen clusters

文献情報

出版日 2014-08-07

DOI 10.1039/C4CP01527D

インパクトファクター 3.676

著者

Alexis Markovits, Christian Minot, Manef Abderrabba, Michel A. Van Hove

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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