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Reactivity of Cobalt‐Fullerene Complexes towards Deuterium
Author(s) -
Vanbuel Jan,
Germán Estefanía,
Libeert Guillaume,
Veys Koen,
Moens Janni,
Alonso Julio A.,
López María J.,
Janssens Ewald
Publication year - 2020
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202000146
Subject(s) - fullerene , dissociation (chemistry) , deuterium , chemistry , reactivity (psychology) , cobalt , desorption , reaction rate constant , transition metal , molecular dynamics , ground state , photochemistry , computational chemistry , adsorption , inorganic chemistry , kinetics , organic chemistry , catalysis , atomic physics , medicine , physics , alternative medicine , pathology , quantum mechanics
The adsorption of molecular deuterium (D 2 ) onto charged cobalt‐fullerene‐complexes Co n C 60 + ( 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, D 2 is predicted to bind molecularly and for n =2 dissociative and molecular configurations are quasi‐isoenergetic. For n =3–8, dissociation of D 2 is thermodynamically preferred. However, reaching the ground state configuration with dissociated deuterium on the timescale of the experiment may be hindered by dissociation barriers.