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

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

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)28121-28126
Number of pages6
JournalPhysical Chemistry Chemical Physics
Volume24
Issue number46
DOIs
StatePublished - 14 Dec 2022

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