Dissociation of Water on Defective Carbon Substrates

M. K. Kostov, E. E. Santiso, A. M. George, K. E. Gubbins, and M. Buongiorno Nardelli
Phys. Rev. Lett. 95, 136105 – Published 23 September 2005
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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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  • Received 2 June 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.136105

©2005 American Physical Society

Authors & Affiliations

M. K. Kostov1,*, E. E. Santiso1,*, A. M. George2, K. E. Gubbins1, and M. Buongiorno Nardelli2,3,†

  • 1Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA
  • 2Center for High Performance Simulation and Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA
  • 3CCS-CSM, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6359, USA

  • *M. K. Kostov and E. E. Santiso contributed in equal part to the research presented in this Letter.
  • †Corresponding author. Email address: mbnardelli@ncsu.edu

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Issue

Vol. 95, Iss. 13 — 23 September 2005

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