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Reactivity of Cobalt-Fullerene Complexes towards Deuterium

Tijdschriftbijdrage - Tijdschriftartikel

The adsorption of molecular deuterium (D2 ) onto charged cobalt-fullerene-complexes Con C60 + (n=1-8) is measured experimentally in a few-collision reaction cell. The reactivity is strongly size-dependent, hinting at clustering of the transition metal atoms on the fullerenes. Formation and desorption rate constants are obtained from the pressure-dependent deuterogenation curves. DFT calculations indeed find that this transition metal clustering is energetically more favorable than decorating the fullerene. For n=1, D2 is predicted to bind molecularly and for n=2 dissociative and molecular configurations are quasi-isoenergetic. For n=3-8, dissociation of D2 is thermodynamically preferred. However, reaching the ground state configuration with dissociated deuterium on the timescale of the experiment may be hindered by dissociation barriers.
Tijdschrift: ChemPhysChem
ISSN: 1439-4235
Issue: 10
Volume: 21
Pagina's: 1012 - 1018
Jaar van publicatie:2020
BOF-keylabel:ja
IOF-keylabel:ja
BOF-publication weight:1
CSS-citation score:1
Auteurs:International
Authors from:Higher Education
Toegankelijkheid:Open