Determination of best models for adsorption of hydrogen in boron-doped carbon nanopores

Nanoporous carbon offers significant hydrogen storage capacities at low pressure and reversible conditions. Storage is achieved by physical adsorption of molecular hydrogen (H$_{2}$) on the surface of nanometer-size pores in the carbon matrix. Within the ALL-CRAFT collaboration (http://all-craft.missouri.edu), we conduct a proof-of-concept study of the prediction that boron-doped nanoporous carbon can store as much as 8 weight{\%} at 47 bar and room temperature. By comparing theoretical and experimental H$_{2}$ adsorption isotherms for intrinsic and doped carbon, we determine which adsorption models and scenarios (e.g.\ localized vs.\ mobile) are consistent with experimental evidence.