Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

Reed Nieman, Riccardo Spezia, Bhumika Jayee, Timothy K. Minton, William L. Hase, Hua Guo

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Atomic nitrogen is formed in the high-temperature shock layer of hypersonic vehicles and contributes to the ablation of their thermal protection systems (TPSs). To gain atomic-level understanding of the ablation of carbon-based TPS, collisions of hyperthermal atomic nitrogen on representative carbon surfaces have recently be investigated using molecular beams. In this work, we report direct dynamics simulations of atomic-nitrogen [N(4S)] collisions with pristine, defected, and oxidized graphene. Apart from non-reactive scattering of nitrogen atoms, various forms of nitridation of graphene were observed in our simulations. Furthermore, a number of gaseous molecules, including the experimentally observed CN molecule, have been found to desorb as a result of N-atom bombardment. These results provide a foundation for understanding the molecular beam experiment and for modeling the ablation of carbon-based TPSs and for future improvement of their properties.

Original languageEnglish
Article number184702
JournalJournal of Chemical Physics
Volume153
Issue number18
DOIs
StatePublished - Nov 14 2020

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