4ο Πανελλήνιο Συμπόσιο Πορωδών Υλικών

Augmented hydrogen storage in novel nanoporous carbon based

architectures

G. K. Dimitrakakis1, E. Tylianakis2 and G. E. Froudakis1

1Department of Chemistry, University of Crete, P.O. Box 2208, Heraklion, Crete, 71003, Greece

2Materials Science and Technology Department, University of Crete, P.O. Box 2208, Heraklion, Crete, 71003,
Greece

Abstract blocks. CNTs are used as pillars for the

A multiscale theoretical approach was used graphene sheets and the entire structure can
to investigate hydrogen storage in novel be extended to any dimension as shown in
nanoporous carbon based materials. Figure 2. Generalized Euler’s rule for
polygons on the surface of a closed
Introduction polyhedron is applied on the junction and the
Hydrogen is considered to be one of the necessary heptagons and hexagons are
most promising energy carriers. The major formed.
drawback that prevents hydrogen from being
used widely is the lack of an efficient
storage device. United States’ Department of
Energy (D.O.E.) has established a target for
reversible hydrogen storage in mobile
applications. According to it the required
tank should be able to store more than 6% wt
of hydrogen and 45 gr. H2/L [1].

Nanoporous carbon based materials due to

their high surface area and light weight were
initially considered as good candidates.
Especially, after the discovery of Carbon
Nanotubes (CNTs) [2] scientific research
was focused on them. Initial the results were
invitingly [3 – 5] but later studies proved
that pristine CNTs cannot reach under
ambient conditions the target specified by
D.O.E [6 – 8]. In addition, studies performed
with alkali metal doped CNTs revealed that Figure 1: The building unit for a promising
an increment on the hydrogen physisorption periodic structure
can be achieved [9]. But even that was not
enough. In order to reach the target novel Ab – initio calculations [10] were performed
nanoporous carbon based structures are to justify the formation of this material and
required. to examine hydrogen’s interaction [11]. In
Monte – Carlo calculations were carried out
Discussion in several thermodynamic conditions to
The building unit for a promising periodic quantify its storage capacity [11].
structure can be the one shown in Figure 1. Furthermore, doping with lithium atoms was
If this structure is duplicated periodically in considered using both ab – initio and Monte
space then our material can look like the one – Carlo techniques. The results clearly
shown in Figure 2. As it can be seen easily it showed that theoretically it is possible to
consists of CNTs and graphene sheets build this structure [11]. Additionally, its
combined in such way to form 3-D building gravimetric and volumetric capacity is so

high that almost reaches the D.O.E target
[11].
Figure 2: Novel nanoporous carbon based
material proposed for augmented hydrogen
storage
Similar architectures that have as a building
unit the one shown in Figure 3 have been
investigated as well.
Figure 3: Building unit for fullerene intercalated
graphene.
The results so far show augmented hydrogen
storage in comparison with pristine graphene
sheets or fullerenes. All the results have to
be verified experimentally but before that
experimentalists are challenged to fabricate
these materials.
4ο Πανελλήνιο Συμπόσιο Πορωδών Υλικών
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