In the current study, the density functional theory calculations (DFT) were employed to determine the hydrogen storage properties of some nanoclusters including C-24, B12N12, Al-12 N-12, Be12O12, Mg12O12, and Zn12O12. After full geometrical optimization of all nanocages under the DFT framework, we found that C-24 and B12N12 were unstable structures even in case of incorporating only one hydrogen molecule to them due to positive obtained formation energy magnitudes while Al12N12 and Be12O12 were able to adsorb one hydrogen molecules and became thermodynamically unstable for more than one hydrogen molecule. Also, Mg12O12 and Zn12O12 were capable of storing up to 4 hydrogen molecules according to negative achieved formation energies. Also, calculated bulk modulus revealed that when all studied structures stored H-2 molecules the bulk modulus decreased compared to pristine nanoclusters. The highest reduction in bulk modulus was 10% which occurred in C-24 while storing 5H(2). Furthermore, the adsorption properties of these nanocages were considered using DFT and the results showed that Zn12O12 was a stronger adsorbent for H-2 in comparison to the rest of the studied nanocages. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.