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

Rowsey, Rylan·Taylor, Erin E.·Hinson, Ryan W.·Compton, Dalton·Stadie, Nicholas P.·Szilagyi, Robert K.
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Abstract

Incorporation of heteroatoms in carbon materials is commonly expected to influence their physical or chemical properties. Furthermore, 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 = –ΔH 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.

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08 HYDROGEN71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICSbinding energyboroncomputational chemistrydopinghydrogen adsorptionhydrogen storageisosteric heatnitrogenphysisorption

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Rowsey, Rylan, Taylor, Erin E., Hinson, Ryan W., Compton, Dalton, Stadie, Nicholas P., Szilagyi, Robert K.. 2022-11-15. Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces?. https://doi.org/10.1039/d2cp03975c

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