C60Con complexes as hydrogen adsorbing materials

An active line of contemporary research is dedicated to the adsorption and storage hydrogen on metal-doped carbon materials. Using density functional theory van der Waals corrections we have studied molecular dissociative H2 neutral cationic C60Con complexes with n = 1–8. The Co atoms form compact clusters surface fullerene. Dissociative chemisorption one molecule more stable than C60Con, only exception C60Co. When ionized, electronic charge deficit remains localized in cobalt cluster. features C60Con+ are general similar, but some differences can be highlighted. Molecular C60Co2+ competitive; fact, slightly as a result dimer. Another difference that energies substantially larger corresponding by amounts between 0.2 0.5 eV. Activation barriers for dissociation adsorbed strongly depend state cluster size. These help interpret (molecular or dissociated) experimentally produced hydrogenated complexes. Hydrogen saturation has been two cases. C60Co adsorbs three units form, up thirteen units, four dissociated nine form.