The interaction of hydrogen with heteroatoms ( B , N )-doped porous graphene: A computational study

Based on first-principles computations, the adsorption ability of hydrogen on heteroatom ( B , N )-doped porous graphene has been illustrated. It is found that the adsorption energy (− 0.117 ~ − 0.173 eV) of hydrogen on heteroatom (B, N)-doped porous graphene meets the optimal adsorption energy (− 0.1 ~ − 0.2 eV) on high-performance adsorbent, indicating that the porosity and heteroatom dopant would be the important role for the H 2 adsorption. In addition, the interaction is found to be enhanced by applying positive and negative charges into the system. More important, we demonstrate that the adsorption energy can be dramatically increased to − 0.738 eV on the B -doped porous graphene with one positive charge. The H 2 adsorption/desorption process on the positively charged B -doped porous graphene is spontaneous, reversible, and readily controlled by injecting/removing the additional positive charge. The gravimetric density is predicted to be 10.8 wt % on the positively charged B -doped porous graphene. Graphic abstract Based on density functional theory computations, we investigate the adsorption ability of hydrogen on heteroatom ( B , N )-doped porous graphene. Calculation results show that the H 2 adsorption/desorption process on the positively charged B -doped porous graphene is spontaneous and reversible with fast kinetics and readily controlled by the adding/removing the additional positive charge.