Post-doc
position: Molecular Dynamics of hydrogen in nano-porous clathrate
materials.
Applications (deadline February 15, 2011) are invited for a
Post-doc position for theoretical research on the dynamics of hydrogen
in clathrate hydrates, at the Leiden Institute of Chemistry of Leiden
University, The Netherlands. The research will be carried out in the
framework of a collaboration between the Leiden Theoretical Chemistry
group (Profs. G.J. Kroes and M.C. van Hemert) and Dr. Petra de Jongh
from Utrecht University, with funding from the CW-ACTS project:
"Nanostructured hydrogen storage materials: the benefit of
particle size effects and support interaction". A
description of the research is given below.
Applications should include a curriculum vitae (with a list of grades
for university exams), a brief statement of research experience, and
the names and email addresses of at least three people who can serve
as a reference. Selection of candidates will start on February 15 2011
and will continue until the position is filled. The position is
open to candidates of all nationalities with a Ph.D. degree in
chemistry or physics. The starting date for the position is flexible
up to June 1, 2011. The project will be supervised by Profs.
Marc C. van Hemert and Geert-Jan Kroes. Please send applications using
email to:
Prof. dr. G.J. Kroes
Leiden Institute of Chemistry, Gorlaeus Laboratories, P.O. Box 9502,
2300 RA Leiden, The Netherlands.
To bring about the hydrogen economy, it is necessary to come up
with a hydrogen storage system in which hydrogen can be stored
reversibly, at a large enough weight percentage. Also, hydrogen uptake
in and release from the storage system should occur at near ambient
temperature and pressure.
Recently it has been shown that hydrogen can be stored reversibly in
NaAlH4. Bogdanovic and coworkers discovered that the kinetics of de-
and re-hydrogenation can be enhanced enormously by adding catalysts
containing Ti. Also other transition-metals are effective at enhancing
the kinetics. Even more recently it was discovered that the kinetics
can likewise be enhanced by putting NaAlH4 in a nano-porous carbon
matrix. If the NaAlH4 particles are kept sufficiently small, the
kinetics is fast even in the absence of transition metal
catalysts.
The goal of the research we are planning is to find out how the
nano-porous carbon is able to enhance the kinetics. For this purpose,
DFT calculations will be performed on the interaction of H2 with
carbon supported Aln and with bare and carbon supported Tin clusters,
to obtain important information on the reversibility of hydrogen
storage in NaAlH4/C and NaAlH4/Ti/C systems, where C is either
graphene or a model single-walled nanotube (SWNT). It may also be
possible to perform QTST and CPMD studies of the formation of AlHn
molecules on Al-clusters, and to investigate the diffusion of such
molecules over Al and NaH surfaces, and to model the reaction of AlHn
with small particles of NaH. The ultimate goal is to perform a
QTST/DFT study on the dependence of the rate of dehydrogenation of
NaAlH4 on NaAlH4 cluster size.
Term of appointment: 12 months.
Required: Ph.D. Degree in Chemistry or Physics, experience with
electronic structure theory, and experience with the use of numerical
methods.
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G.J.Kroes ([log in to unmask])
LIC
Gorlaeus Laboratoria
Universiteit Leiden
Postbus 9502
2300 RA Leiden
The Netherlands