N-Doped Carbon Networks: Alternative Materials Tracing New Routes for Activating Molecular Hydrogen

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7 Citazioni (Scopus)

Abstract

The fragmentation of molecular hydrogen on N-doped carbon networks was investigated by using molecular (polyaromatic macrocycles) as well as truncated and periodic (carbon nanotubes) models. The computational study was focused on the ergonicity analysis of the reaction and on the properties of the transition states involved when constellations of three or four pyridinic nitrogen atom defects are present in the carbon network. Calculations show that whenever N-defects are embedded in species characterized by large conjugated π-systems, either in polyaromatic macrocycles or carbon nanotubes, the corresponding H2 bond cleavage is largely exergonic. The fragmentation Gibbs free energy is affected by the final arrangement of the hydrogen atoms on the defect and by the extension of the π-electron cloud, but it is not influenced by the curvature of the system.
Lingua originaleEnglish
pagine (da-a)3806-3814
Numero di pagine9
RivistaCHEMISTRY-A EUROPEAN JOURNAL
Volume21
Stato di pubblicazionePublished - 2015

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Organic Chemistry

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