Dissociation of water on defective carbon substrates.
Using calculations from first principles, we found that water can dissociate over defective sites in graphene or nanotubes following many possible reaction pathways, some of which have activation barriers lower than half the value for the dissociation of bulk water. This reduction is caused by spin selection rules that allow the system to remain on the same spin surface throughout the reaction.
Kostov
M K
MK
Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA.
Santiso
E E
EE
George
A M
AM
Gubbins
K E
KE
Nardelli
M Buongiorno
MB