(Royal Society of Chemistry, 2022-01) Rowsey, Rylan; Taylor, Erin E.; Hinson, Ryan W.; Compton, Dalton; Stadie, Nicholas P.; Szilagyi
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 qst = −ΔHads = 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.
