Predicting Catalysis: Ammonia Production from First Principles

The meeting

An important sub-discipline of the field of Chemical Physics is concerned with making predictions for molecule-surface reactions relevant to heterogeneous catalysis, using first principles approaches. This topic is of enormous importance to our every-day life: more than 90% of chemical manufacturing processes employed throughout the world use heterogeneous catalysts in one form or another. This field has recently seen some remarkable successes. For instance, it was recently shown that microkinetic theory employing density functional theory to compute reaction rates of elementary steps can now accurately predict the rate of ammonia production over supported ruthenium nano-particles, using the particle-size distribution as the only experimental input parameter. Ammonia production is an important process, which consumes 1% of world energy and is crucial to world food production, ammonia being a raw material for fertiliser.

Heterogeneous catalysis and, more generally, molecule-surface interactions are also of enormous importance to the coming of the hydrogen economy. The relevance of the hydrogen economy needs hardly be stated: if hydrogen can be produced in a clean and efficient manner from sources other than fossile fuels, and if it can be stored and if energy can be extracted from it in an efficient way, this will at once solve the problems of global warming and of limitations on the availability of fossile fuels. The relevance of heterogeneous catalysis is also clear. For efficient operation, fuel cells depend on catalysed electrochemical reactions at the interface of an electrode, one of the issues being that ideally the catalyst is not poisoned by CO that might be present as a trace gas. It has recently been discovered that the solid state chemical reactions through which hydrogen can be stored in and released from alanates (a class of complex metal hydrides) can be catalysed by adding titanium and other compounds. However, the mechanisms through which these compounds catalyse hydrogen storage and release reactions are completely unknown. Potentially, breakthroughs in clean production of hydrogen can be realised through photobiological and photochemical methods, using enzymes (biological catalysts) or catalysed photo-electrolysis. Once again, essential contributions are expected from heterogeneous catalysis.

Now is the time to bring together scientists who are interested in applying knowledge concerning heterogeneous catalysis (or, more generally, molecule-surface interactions) to research directed at realising the hydrogen economy. In the workshop we are organising, we intend to bring together experts on heterogeneous catalysis and, more generally, molecule-surface interactions with experts on production and storage of hydrogen, and generation of energy from hydrogen. These experts consist of surface scientists modelling fundamental surface reactions and heterogeneous catalysis, and researchers working on hydrogen. Because the workshop will also serve as the final symposium of the current Research Training Network “Predicting catalysis”, the PIs, post-docs, and other researchers of that network will also participate, and one day of the meeting will be devoted to disseminating what the network has learnt.

Organisers

Prof. dr. Geert-Jan Kroes, Leids Instituut voor Chemisch onderzoek, Universiteit Leiden.

Prof. dr. J.K. Nørskov, Technical University of Denmark, Lyngby, Denmark.

Invited speakers

M. Grätzel, Ecole Polytechnique Federale de Lausanne, Switzerland

A. Züttel, University of Fribourg, Switzerland

A.L. Utz, Tufts University, United States

A. Gross, Universität Ulm, Germany

Y. Morikawa, Osaka University, Japan

G.J. Kramer, Technical University of Eindhoven, The Netherlands

K. Reuter, Fritz-Haber-Institute, Berlin, Germany

B. Hinnemann, Princeton University, United States

M. Neurock, University of Virgina, United States

Conference venue

The conference will be held at the Lorentz Centre of Leiden University, Leiden, The Netherlands. The Lorentz Center is an international visitor's center, at Leiden University, where workshops are held in  the fields of the sciences. The aim of the workshops is to bring together researchers in an atmosphere that fosters discussions and interactions. The number of talks in workshops is always taken such that ample time is available for informal discussions or for working together. All participants will have a desk and a computer account at one of the 20 offices of the Lorentz Center.

All offices are equipped with a whiteboard, desks and one PC, which runs Linux as well as windows and which has access to the Internet. In addition, each room has 3 extra hookups for connecting a laptop to the Internet. The offices are shared (3 or 4 people per room). The Center has several lecture rooms, a meeting room and an informal 'common room' for coffee, tea, discussions, chatting or reading a newspaper.

Science libraries, cafeteria, xeroxing and other such services are nearby, as the center is fully integrated with the buildings of Leiden University. For more information please visit the web-site: www.lc.leidenuniv.nl.

Research Training Network “Predicting catalysis”

The principal investigators (PIs) of the network for which the final symposium is being organised are:

G.J. Kroes, Leiden University, Leiden, The Netherlands (coordinator)

E.J. Baerends, Free University, Amsterdam, The Netherlands

D.C. Clary, Oxford University, Oxford, United Kingdom

S. Dahl, Haldor Topsøe A/S,Lyngby, Denmark

H. Jonsson, University of Iceland, Reykjavik, Iceland

U. Manthe, Universität Bielefeld, Bielefeld, Germany

J.K. Nørskov, Technical University of Denmark, Lyngby, Denmark

A.J.C. Varandas, Universidade de Coimbra, Coimbra, Portugal

The network’s goal has been to achieve the calculation of the rate of ammonia production over a supported ruthenium catalyst, using a first principles approach.

Number of participants

The workshop will be planned for 50-60 participants, including the organisers. Of these participants, about 50% will be from the current network. About 50% of the participants will be senior researchers, and about 50% will be junior researchers (mostly post-docs and some Ph.D. students).