A theoretical study of HN3 reaction with the C(1 0 0)- 2×1 surface

Xin Lu*, Gang Fu, Nanqin Wang, Qianer Zhang, Ming-Chang Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The reaction of HN3 with the C(100)-2×1 surface has been investigated by means of density functional cluster model calculations. The calculations revealed the following: (i) HN3 undergoes dissociative adsorption on the surface, forming C-N3 and C-H surface species. The predicted reaction energy and the barrier height are -61.0 and 2.5 kcal/mol, respectively; (ii) N2 elimination from surface azide leads to the formation of H-C-N=C< surface species; (iii) The 1,3-dipolar cycloaddition of HN3 onto surface dimer is kinetically less favorable than the dissociative chemisorption. This finding, however, suggests the plausibility of functionalizing the C(100) surface by means of 1,3-dipolar cycloadditions.

Original languageEnglish
Pages (from-to)212-218
Number of pages7
JournalChemical Physics Letters
Volume343
Issue number3-4
DOIs
StatePublished - 3 Aug 2001

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