Document Type

Journal Article

Department/Unit

Institute of Computational and Theoretical Studies

Title

CO dissociation on magnetic Fen clusters

Language

English

Abstract

© 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.

Publication Date

2014

Source Publication Title

Physical Chemistry Chemical Physics

Volume

16

Issue

38

Start Page

20703

End Page

20713

Publisher

Royal Society of Chemistry

DOI

10.1039/C4CP01527D

Link to Publisher's Edition

http://dx.doi.org/10.1039/C4CP01527D

ISSN (print)

14639076

ISSN (electronic)

14639084

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