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Abstract: 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.
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Kostov, Milen; Santiso, Erik; George, A. M.; Gubbins, Keith E. & Buongiorno Nardelli, Marco.Dissociation of Water on Defective Carbon Substrates,
article,
September 23, 2005;
[College Park, Maryland].
(https://digital.library.unt.edu/ark:/67531/metadc270782/:
accessed May 12, 2025),
University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu;
crediting UNT College of Arts and Sciences.
