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Designing Nanoporous Materials for Hydrogen Storage
G. E. Froudakis*
Department of Chemistry, University of Crete,
ABSTRACT: A combination of ab-initio and
Molecular Dynamics methods is used for investigating the
nature of hydrogen interaction in different types of
Nanotubes (C-NT, BN-NT, SiC-NT - Fig.1), Nanoscrolls
(Fig.2) and Metal Organic Frameworks (MOFs). The
curvature and the chirality of the tube walls together with
the direction of the hydrogen approach are considered and
evaluated under different DFT-functionals (Fig.3). In
addition the improvement of the storage capacity is tested
under various conditions of pressure and temperature after
substitution and doping,
Group A
Group C
Group B
Figure 3: Potential energy surfaces of molecular hydrogen
interacting with (5,5) CNT in different sites and with
different structural orientations of hydrogen (P:
perpendicular, L: longitudinal, T: transversal).
References:
Figure 1: CNT bundle consisting of seven (5,5)
carbon nanotubes with hydrogen molecules after 500 ps of
molecular dynamics at 10 K.
• Hydrogen Interaction with Single Wall Carbon
Nanotubes. A Combined QM/MM study, G. E. Froudakis,
Nano Letters 1 (2001) 179.
• Why alkali doped Carbon Nanotubes poses high
hydrogen uptake, G. E. Froudakis, Nano Letters 1 (2001)
531.
• Extreme hydrogen sensitivity of the transport
properties of Single Wall Carbon Nanotubes, A.Andriotis,
M.Menon, D.Srivastava, G.Froudakis, Physical Review B
64 (2001) 193401.
• Hydrogen Interaction with Carbon Nanotubes. A
Review of ab-initio studies, G. E. Froudakis, Journal of
Physics – Condensed Matter 14 (2002) 453.
• Hydrogen and Oxygen Interaction with Carbon
Nanotubes, G. E. Froudakis, Encyclopedia of Nanoscience
and Nanotechnology (2003).
• SiC nanotubes: A novel material for hydrogen
storage, Mpourmpakis G, Froudakis GE, Lithoxoos GP,
Samios J. Nano Letters 6 (2006) 1581.
• Why boron nitride nanotubes are preferable to
carbon nanotubes for hydrogen storage? An ab initio
theoretical study, G. Mpourmpakis, G. E. Froudakis,
Catalysis Today, in press (2006).
Figure 2: H at Li doped Carbon Nanoscroll.
* E-mail: frudakis@chemistry.uoc.gr
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