Lorentz Center - Predicting Catalysis: Ammonia Production from First PrinciplesFinal symposium EC-network from 21 Jun 2006 through 23 Jun 2006
  Current Workshop  |   Overview   Back  |   Home   |   Search   |     

    Predicting Catalysis: Ammonia Production from First Principles
    Final symposium EC-network
    from 21 Jun 2006 through 23 Jun 2006

Workshop Program

Wednesday June 21

08:45-09:30     Arrival and registration

Session:         Dynamics and electronic structure theory of elementary molecule-surface reactions

Chair:              Evert-Jan Baerends

09:30               A. Utz, Tufts University:

Probing Methane Dissociation Dynamics with Selectively Energized Reagents (I1)

10:20               A. Gross, Universität Ulm:

Interaction of hydrogen with clean and pre-covered Palladium surfaces (I2)


11:10               break


11:30               Y. Morikawa, Osaka University:

First-principles molecular dynamics simulation of chemical reactions at electrode surfaces (I3)

12:10               C. Thewes, Westfälische Wilhelms-Universität:

Energy resolved quadrupole alignment of H2 desorbing from Cu (100) (C1)


13:00               Lunch


Session:         Closing the pressure gap and elementary molecule-surface reactions

Chair:              Søren Dahl

14:00               K.Reuter, Fritz-Haber-Institut:

First-principles statistical mechanics for heterogeneous catalysis (I4).

14:50               G.J. Kramer, Technical University of Eindhoven:

A DFT study of Methane activation on a Rh surface: a challenge to the idea of universality in heterogeneous catalysis (I5)


15:40               break


16:10               R. Diéz Muino, Donostia International Physics Center DIPC:

Why N2 molecules with thermal energy abundantly dissociate on W(100) and not on W(110) (C2)

16:50               R. Rosei, Trieste University:

Direct spectroscopic measurements of transition metal local surface chemical reactivity (C3)


17:30               discussion


18:00               wine and cheese party


20:00               dinner somewhere in town




Thursday June 22

Session:         Predicting catalysis I.

Chair:              Antonio Varandas

09:00               Marcello Luppi, Free University of Amsterdam:

Reaction dynamics of H2:issociating on the Pt(211) stepped surface (N1).

09:30               Jonathan Vincent, Leiden University:

Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001) and H2 on Pt(111) (N2)

10:00               Ludo Juurlink, Leiden University:

The dissociation probability of H2 on Ru(0001) (C4)

10:30               Cristina Díaz, Leiden University:

Reactive and non-reactive scattering of N2 from Ru(0001) (N3)


11:00               break


11:30               Uwe Manthe, Universität Bielefeld:

Accurate first principles theory of reaction rates (N4)

12:00               Rob van Harrevelt, Technische Universität München:

Reaction rate calculation from first principles (N5)

12:30               Boutheïna Kerkeni, Oxford University:

Quantum dynamics calculations of the H2 formation on a graphite surface through the Langmuir-Hinshelwood mechanism (N6)


13:00               lunch


Session:         Predicting catalysis II

Chair:              Uwe Manthe

14:00               Karoliina Honkala, Technical University of Denmark:

Ammonia kinetics: the details of the kinetic model (N7)

14:30               Anders Hellman, Haldor Tøpsoe A/S:

Lateral interactions in catalytic reactions (N8)

15:00               Malgorzata Biczysko, Universidade de Coimbra:

Accurate ab initio calculation of reaction steps for nitrogen hydrogenation leading to ammonia (N9)

15:30               Antonio Varandas, Universidade de Coimbra:

N2H2: an overview of the double-many body method for potential energy surfaces, and how reliable is transition state theory (N10)


16:00               break


16:30               Jan Rossmeisl, Technical University of Denmark:

Electrolysis of water (N11)

17:00               Thomas Bligaard, Science Institute of Iceland:

Biomimetic ammonia synthesis (N12)

17:30               S. Andersson, Science Institute of Iceland:

Applications of quantum rate theory to steps in the ammonia production on Ru (N13)


18:15               Departure for boat-trip/dinner. A tour bus will take you to the boat; it leaves

from the Lorentz Center car park at 18:15 prompt. Be sure to be aboard!

This bus will also take you back afterwards with stops at Leiden Station,

Lorentz Center and Bastion Hotel.    


19:00               Boat tour and conference dinner. 



Friday June 23

Session:         Fuel cells and hydrogen storage

Chair:              Jens Nørskov

09:00               M. Neurock, University of Virginia:

First Principles Elucidation and Design of Electrocatalytic Materials (I6)

09:50               A. Züttel, University of Fribourg:

New approaches for solid hydrogen storage (I7)


10:40               break



11:10               M. Gutowski, Pacific Nothwest National Laboratory:

Hydrogen release from ammonia borane mediated by a nanoscaffold of silica (C5)

11:50               O.M. Løvvik, University of Oslo:

Band structure calculations on Ti-enhanced  NaAlH4 (C6)


12:30               discussion


13:00               lunch


Session:         Production and storage of hydrogen.

Chair:              Hannes Jónsson

13:45               M. Grätzel, Ecole Polytechnique Federale de Lausanne:

Production of hydrogen by solar photolysis of water (I8)

14:50               B. Hinnemann, Princeton University:

Transition metal sulfides as catalysts for hydrogen evolution and ammonia synthesis (I9)


15:40               break


16:10               P. Jena, Virginia Commonwealth University:

Materials for hydrogen storage: From nanostructures to complex hydrides (C7)

16:50               J. Procelewska, Max-Planck-Institut für Kohlenforschung:

A comprehensive framework of a knowledge-based system for the prediction of solid catalyst performance (C8)


17:30               discussion


18:00               poster session


20:00               dinner somewhere in town


I: invited lecture (40 + 10 or 45 + 15)

C: contributed talk (40 + 10 or 25 + 5)

N: network presentation (25 + 5)