Computational
Study on Removal of Epoxide from Narrow
Zigzag Graphene Nanoribbons
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Abstract
We
performed computational studies on the removal of an epoxide
group from oxidized zigzag graphene nanoribbons (ZGNRs). Using density
functional theory (DFT) calculations, we investigated the reaction
mechanisms for the two competing processes, migration and reduction
of an epoxide group in the middle of a narrow ZGNR. We found that
the relative magnitudes of the barriers for migration and reduction
depend on the width of the ZGNR. The reaction barrier for the reduction
of an epoxide by CO decreased as the width of the ZGNR increased,
while the barrier for migration showed the opposite trend. Moreover,
the transition state energies for migration and reduction decreased
upon the applied electric field perpendicular to the surface of the
ZGNR. Our results illustrate that the removal of an epoxide from a
ZGNR by reduction with CO can be facilitated by the application of
an external electric field. For narrow ZGNRs, epoxide migration to
neighboring sites may compete with the reduction reaction