Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces?

Incorporation of heteroatoms in carbon materials is commonly expected to influence their physical or chemical properties. However, contrary to previous results for methane adsorption, no technologically significant effect was identified for the hydrogen physisorption energies (measured 4.1-4.6 kJ mol −1 and calculated q st = −Δ H ads = 4.1 ± 0.7 kJ mol −1 using a comprehensive set of levels of theory) as a function of B- and N-substitution of a mid-plane C-site on open carbon surfaces. Despite the expected influence of heteroatom substitution in carbon materials, no technologically significant effect was identified for H 2 physisorption energies.