Ph.D. Research Info

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From June 1st 2000 I'm a Ph.D. student at the Laboratory of Inorganic Chemistry and Catalysis (part of the Schuit Institute of Catalysis, SKI) of the Eindhoven University of Technology.

 

Contact Address:

Willy Offermans

Laboratory of Inorganic Chemistry and Catalysis
Schuit Institute of Catalysis
Eindhoven University of Technology
P.O. Box 513
5600 MB Eindhoven
The Netherlands

Visit: Helix-STW 4.27

Tel: ++ 31 (0)40 247 3781
Fax: ++ 31 (0)40 245 5054

E-Mail: willy@brilsmurf.chem.TUe.nl

Ph.D. research topic

Periodic DFT-calculations on the catalytic oxidation of ammonia

W. K. Offermans, A. P. J. Jansen, G.-J. Kramer and R. A. van Santen
Schuit Institute of Catalysis, Eindhoven University of Technology,
P.O. Box 513, SKA, 5600 MB Eindhoven, The Netherlands

Despite numerous investigation, there are a lot of uncertainties about the catalytic oxidation of ammonia[1, 2]. The goal of our research is to determine the role of oxygen and steps on a Pt-surface in the activation of ammonia. In order to achieve this, electronic structure calculations within a DFT-framework are performed with the VASP-code[3, 4]. A slab, consisting of 5 layers of Pt-atoms and separated by 5 layers of vacuum in a 2x2 supercell approach, serves as a model for the catalyst. Adsorbates, like NH2, OH, NO etc., which are likely to be involved in the catalytic oxidation of ammonia over platinum, are investigated on different surf aces like Pt{111} and Pt{211}. We are particularly interested in:


As an illustration, the dissociation of ammonia at the step edge of Pt{211}: reactant-, transition- and product-state

As an illustration, the dissociation of ammonia at the step edge of Pt{211}: reactant-, transition- and product-state

En passant, we looked to the possibility to determine lateral interactions for adsorbed oxygen on the Pt{111}-surface. The values for the lateral interactions were used in a Dynamic Monte Carlo simulation to mimic the desorption of oxygen from the Pt{111}-surface[5].

Bibliography

[1] J. M. Bradley, A. Hopkinson, and D. A. King, Journal of Physical Chemistry 99, 17032 (1995).

[2] W. D. Mieher and W. Ho, Surface Science 322, 151 (1995).

[3] G. Kresse and J. Furthmüller, J. Comp. Mat. Sci. 6, 15 (1996).

[4] G. Kresse and J. Furthmüller, J. Phys. Rev. B 54, 11169 (1996).

[5] A. P. J. Jansen and W. K. Offermans, Journal of Computational Methods in Science and Engineering 2, 43 (2002).

Research topic(s) for students