Bulletin of the American Physical Society
APS March Meeting 2011
Volume 56, Number 1
Monday–Friday, March 21–25, 2011; Dallas, Texas
Abstract: K1.00251 : The interaction of mercury with halogenated graphene
Author:
The interaction of mercury with halogenated graphene was studied
using plane-wave density functional theory. Various
configurations of H, Hg, O and Br or Cl on the zigzag edge sites
of graphene were investigated. Although Hg-Br (or -Cl) complexes
were found to be stable on the surface, the most stable
configurations found were those with Hg adjacent to O. The
surface atoms Hg, O, and Br tend to repel each other during
geometric optimization, moving towards an H atom nearest-neighbor
where possible. The strength of the Hg-graphene interaction is
very sensitive to the local environment. The Hg-graphene binding
energy is strongest when the Hg is located next to a surface O
but not immediately next to a bound Br. DOS analysis revealed
that Hg adsorption involves a gain in Hg 6 p-states and a loss in
Hg 5 s electron density, resulting in an oxidized surface-bound
Hg complex. DOS analysis suggests that Br strengthens the
Hg-graphene interaction by modifying the surface carbon electron
density; however, when Br is adjacent to Hg, a direct Hg-Br
interaction weakens the Hg-C bond. These investigations provide
insight into the mechanism associated with enhanced Hg adsorption
on Br-functionalized carbon materials for Hg emissions reductions
from coal-fired power plant applications.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2011.MAR.K1.251
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