▎ 摘　　要

In this paper we investigate the effect of graphene pores' alterations on hydrogen molecular adsorption. The alterations take place in three ways: insertions at different amount of oxygen functional groups on the graphene structure, carbon atoms substitution by boron ones, and insertion of three alkyl groups. Totally one graphene pore model, six oxygenated models, two boron substituted models and three alkyl models were constructed. Hydrogen physical adsorption process was simulated via Molecular Dynamics at 77 K. Our results show that there is optimum oxygen and boron percentage for adsorption energy and gravimetric adsorption of hydrogen. On the other hand the insertion of alkyl groups leads to loss of adsorption capacity and reduction of adsorption energy for all three models. (C) 2014 Elsevier Inc. All rights reserved.