Hydrogenated fullerenes are detected in the Universe in space but their identification is still unsolved task. Therefore, this paper provides useful information about hydrogenated fullerenes (dimer, peanut and capsule) using DFT method at the B3LYP/6-31G(d) level of theory. The stability, geometric structures, hydrogen adsorption energies and NMR chemical shifts are calculated. The results show that the energy of most stable isomer of C-118 dimer is lower than the energies sum of C-60 and C-58 cages by 1.77 eV and the energy per carbon atom of C-144 capsule is more stable than C-60 cage by 126.98 meV. Also, endohedral Ti-doped C-118 dimer and C-128 peanut are found to be most stable structures than exohedral Ti-doped C-118 dimer and C-128 peanut by 2.19 eV/Ti and 3.52 eV/Ti, respectively. The hydrogenation process is found to be enhanced (especially at the caps) for endohedral Ti-doped C-118 dimer and C-128 peanut through electronic surface modifications. The most active hydrogenation sites are selected and it is found that the most stable hydrogenation sites are H-out(s1) and H-out(s3) for fullerenes and endohedral Ti-doped fullerenes, respectively. (C) 2016 Elsevier B.V. All rights reserved.