Reactivity of Cobalt-Fullerene Complexes towards Deuterium |
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Authors: | Dr. Jan Vanbuel Dr. Estefanía Germán Guillaume Libeert Koen Veys Janni Moens Prof. Dr. Julio A. Alonso Prof. Dr. María J. López Prof. Dr. Ewald Janssens |
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Affiliation: | 1. Quantum Solid-State Physics, Department of Physics and Astronomy, KU Leuven, 3001 Leuven, Belgium;2. Departamento de Física Teórica, Atómica y Óptica, Universidad de Valladolid, 47011 Valladolid, Spain |
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Abstract: | The adsorption of molecular deuterium (D2) onto charged cobalt-fullerene-complexes ConC60+ (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. |
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Keywords: | density functional theory fullerenes hydrogen adsorption mass spectrometry metal clusters |
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