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.

e-mail: g.j.kroes@chem.leidenuniv.nl
See also http://www.theorchem.leidenuniv.nl/
 
Project description

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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