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 similar to - 0.173 eV) of hydrogen on heteroatom (B, N)-doped porous graphene meets the optimal adsorption energy (- 0.1 similar to - 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.

Automated summary

The study demonstrates that the adsorption ability of hydrogen on heteroatom (B, N)-doped porous graphene is influenced by the porosity, heteroatom dopant, and external positive charge. Adsorption energy can be significantly increased by applying a positive charge, allowing for a spontaneous and reversible adsorption/desorption process with easy control. The gravimetric density is predicted to be 10.8 wt % on positively charged B-doped porous graphene.