CO dissociation on magnetic Fen clusters
| العنوان: | CO dissociation on magnetic Fen clusters |
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| المؤلفون: | Christian Minot, Michel A. Van Hove, Abdesslem Jedidi, Alexis Markovits, Manef Abderrabba |
| المصدر: | Physical Chemistry Chemical Physics. 16:20703-20713 |
| بيانات النشر: | Royal Society of Chemistry (RSC), 2014. |
| سنة النشر: | 2014 |
| مصطلحات موضوعية: | Chemistry, General Physics and Astronomy, Nanoparticle, Dissociation (chemistry), Adsorption, Chemical physics, Atom, Physics::Atomic and Molecular Clusters, Cluster size, Cluster (physics), Physics::Chemical Physics, Physical and Theoretical Chemistry, Atomic physics, Size dependence, Triangular facet |
| الوصف: | 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. |
| تدمد: | 1463-9084 1463-9076 |
| DOI: | 10.1039/c4cp01527d |
| URL الوصول: | https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6abfc470066e836baa89e60e4e31f964 https://doi.org/10.1039/c4cp01527d |
| Rights: | CLOSED |
| رقم الانضمام: | edsair.doi.dedup.....6abfc470066e836baa89e60e4e31f964 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 14639084 14639076 |
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| DOI: | 10.1039/c4cp01527d |