4.6 Article

Migration mechanism for atomic hydrogen in porous carbon materials

Journal

APPLIED PHYSICS LETTERS
Volume 100, Issue 20, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.4718351

Keywords

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Funding

  1. DOE Office of Basic Energy Sciences [DE-FG02-07ER46397]
  2. DOE Office of Energy Efficiency and Renewable Energy through the Hydrogen Sorption Center of Excellence [DE-AC36-99GO10337]
  3. NSF [CMMI-0846858,-0825592]
  4. Directorate For Engineering
  5. Div Of Civil, Mechanical, & Manufact Inn [0846858] Funding Source: National Science Foundation
  6. U.S. Department of Energy (DOE) [DE-FG02-07ER46397] Funding Source: U.S. Department of Energy (DOE)

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To explain the fast kinetics of H in porous carbon, we propose that the migration relies on H hopping from a carbon nanotube (CNT) to another. Using density functional theory, we have found that the barrier for H hopping becomes smaller than that for diffusion along a tube for certain CNT separations, decreasing to less than 0.5 eV for separations of similar to 3.1 angstrom. Such significant reduction occurs irrespective of radius, chirality, registry, and orientation of the two CNTs: the diffusion is thus facilitated by the porous nature of the material itself. The mechanism proposed is applicable for any porous carbon-based nanomaterials. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4718351]

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