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Direct Dynamics Simulations of Hyperthermal O(3P) Collisions with Pristine, Defected, Oxygenated, and Nitridated Graphene Surfaces

Authors :
Bhumika Jayee
Timothy K. Minton
Hua Guo
Reed Nieman
William L. Hase
Source :
The Journal of Physical Chemistry C. 125:9795-9808
Publication Year :
2021
Publisher :
American Chemical Society (ACS), 2021.

Abstract

We report here an extensive direct dynamics study on the collisions of hyperthermal (14.9 kcal mol–1) atomic oxygen with a variety of graphene surfaces to explore possible reaction channels. Severa...

Details

ISSN :
19327455 and 19327447
Volume :
125
Database :
OpenAIRE
Journal :
The Journal of Physical Chemistry C
Accession number :
edsair.doi...........01ac28f85e9232b4741396f17b0b057e
Full Text :
https://doi.org/10.1021/acs.jpcc.1c02216