PhD Modeling of Hydrogen Storage in Magnesium-based Alloys

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Job description

A major challenge on the road towards a
hydrogen-driven economy is the development of efficient and safe ways
to store large amounts of hydrogen gas in small volumes. One of the
options is the reversible formation of metal-hydrides, which takes
place at moderate operating temperatures and pressures. For example,
the lightweight metal-hydride MgH2 has a high reversible storage capacity of 7.6 wt.% hydrogen with a density comparable to that of liquid H2. A major disadvantage of rutile-structured MgH2, however, is its slow (de)sorption kinetics, making these materials unsuitable for practical applications.

It is known that fluorite-structured transition metal (TM)-hydrides, such as ScH2 and TiH2, have a much more open structure, facilitating hydrogen transport. Recently, the Electrochemical Energy Storage
group at the Eindhoven University succeeded in stabilizing these
favorable crystallographic structures by "mixing" transition metals,
such as Sc and Ti, with Mg up to very high Mg-contents. These
Mg-compounds were indeed reported to reveal greatly improved
(de)hydrogenation transportation properties, even at room temperature.
Neutron diffraction and X-ray studies suggest that the ternary hydride
formed from MgTM has a CaF2-type crystal structure, which is considered to be more favorable than the rutile structure of MgH2. One of the remaining drawbacks of the ternary Mg alloys is that the hydride is too stable, i.e.
that the partial plateau pressure of these compounds is still too low.
A new approach to destabilize the hydrides is one of the remaining

In the present PhD project a theoretical approach
will be adopted to generate new strategies to destabilize
multi-compound Mg-Hydrides. First principle (DFT) calculations will be
adopted in order to study the impact of local (dis)ordering of both the
host- and guest-site distribution, in dependence on the Hydrogen
content and phase transition(s). In addition, the influence of adding
foreign elements to the crystal lattice on the enthalpy of formation
will be studied. One of the most important properties seems to be
hydrogen transportation through the crystal lattice. By using kinetic
Monte Carlo simulations, the diffusion behavior will be investigated in
relation to the crystallographic structure of the host material. The
results will be compared to experimentally (electrochemical and NMR)
obtained results. Furthermore, a clear connection will be made with our
macroscopic modeling activities, currently in progress.

The research work will be carried out in close collaboration with the Theoretical Chemistry group of Prof. Rutger van Santen and Dr. Tonek Jansen, the experimentalists in the Electrochemical Energy Storage group of Prof. Peter Notten and the Solid-State NMR group of Dr. Pieter Magusin.


University Graduate

are looking for candidates with a Masters degree in Chemistry or
Physics, and a background in physical chemistry or chemical physics.
Actual experience with computational modeling is highly appreciated. We
expect the candidate to have a clear affinity with Sustainable Energy
related aspects and more specifically for hydrogen storage. Candidates
should speak English fluently.


Technische Universiteit Eindhoven Department of Chemical Engineering and Chemistry

The Department of Chemical Engineering and Chemistry (ST)
is one of the nine departments of Eindhoven University of Technology
(TU/e). It was established in 1957. The department has approximately
390 employees (360 fte), 13 full professors, 370 undergraduate students
(bachelor and masterstudents) and about 170 graduate students (140
Ph.D. and 30 design engineers).

 The department aspires to be an
academic institution for education and research in chemical science and
engineering that meets the highest international standards. The aim is
to generate and to develop technology and scientific knowledge relevant
for the long-term needs of society. Scientific curiosity and the use of
newly generated knowledge are the main driving forces for the
continuing enhancements of the three chosen fields of expertise:
molecular, materials, and process engineering.

Conditions of employment

Estimated maximum salary per month: eur 2000 – 2500
Employment basis: Temporary for specified period
Duration of the contract: 4 years
Maximum hours per week: 40

Additional Information

Additional information about the vacancy can be obtained from:

dr. Tonek Jansen
Telephone number: +31402475037
E-mail address:

Prof.dr.Peter Notten
E-mail address:

Or additional information can be obtained through one of the following links.

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You can apply for this job before 28-02-2007 by sending your application to:

Technische Universiteit Eindhoven
HEW 4.25
dr. T. Jansen
Postbus 513
5600 MB Eindhoven
E-mail address:

When applying for this job always mention the vacancy number V37.583.
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