News & agenda

Going accurate for molecule – metal surface interactions

Researchers from the THEOR CHEM group at Leiden University strive to set new benchmarks in the accuracy of the prediction of interaction energies between molecules and metal surfaces.

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The dissociation of methane on a catalyst surface is a crucial step in the steam reforming reaction used for the commercial production of hydrogen. Researchers in the Theoretical Chemistry group at Leiden University have now made a great advance in providing an accurate prediction of this process which is of both fundamental interest and industrial importance.

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CDL Football tournament 2016
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This photo shows the team representing the Theoretical Chemistry group at the annual CDL chemistry soccer tournament in 2016. Standing at the back, from left to right: Francesco Nattino, Davide Migliorini, Nick Gerrits, Khosrow Shakouri, Gernot Füchsel, and X.Li (the latter is from the Biophysical Chemistry group). In front: Geert-Jan Kroes and Paul Spiering. The team almost made it to the quarter finals. If it had not been for the referees ...

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Best poster prize for Rafaël Vos and Dennis Cheng.

Our two first year students Rafaël Vos and Dennis Cheng have presented one of the best 3 posters out of 34 about their internship in the theory group (LO1) at the results meeting in Delft on June 26.

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Fare-well party voor Marc van Hemert

Op 12 juni nam de TC groep officieel afscheid van prof. Marc van Hemert door hem een zeiltocht op het IJsselmeer aan te bieden. Marc, zelf een enthousiast zeiler, was aangenaam verrast met dit uitje en ook de groepsleden vonden het bijzonder geslaagd.

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Talk by professor Daniel Auerbach

On June 2nd at 11 am, we will have a guest speaker. Daniel Auerbach would like to talk about his recent research results. The seminar takes place in room HB 364, Gorlaeus Laboratories.

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VIDI grant voor Dr. Jörg Meyer

Dr. Jörg Meyer has received a VIDI grant for his research proposal: Chemical reactions - hot or not?
When molecules react with surfaces, they release energy and heat up their environment. The researchers will develop and apply computer simulations in order to analyse what happens on the atomic scale. They will study different reactions, with relevance ranging from sustainable energy to the formation of planets.

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Semi-quantitative description of methane reacting on a platinum surface using ab initio molecular dynamics (AIMD)

The dissociation of methane on metal surfaces is of both industrial and fundamental interest. In particular, non-statistical behaviour has been observed for this reaction with respect to vibrational excitation (mode specificity) and bond dissociation (bond selectivity, for partially deuterated molecules). Working in close collaboration with the experimental group of Rainer Beck (EPFL, Lausanne, CH) and with Bret Jackson (University of Massachusetts, Amherst, US) our group has recently used AIMD to investigate the dissociation of trideuterated methane (CHD3) on a Pt(111) surface. This is the first time AIMD has been used as a quantitative tool to determine the probability of a direct reaction of a gas phase polyatomic molecule with a metal surface.

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ERC grant for Geert Jan Kroes

Figure: Reaction of a diatomic molecule on a metal surface. Challenges are to accurately model the interaction of the molecule with the surface, and the effect the surface vibrations and electron-hole pair excitation may have on the reaction.

The ERC has funded Geert-Jan Kroes' ERC advanced grant research proposal entitled "Towards a chemically accurate description of reactions on metal surfaces" with 2.5 million Euro's. The proposed research will attack four major challenges facing theorists who aim to make accurate predictions for reactions of molecules on metal surfaces. The research is curiosity driven, but also of practical importance to an accurate description of heterogeneous catalysis, which enables the production of > 90% of man made chemicals. The central goal is to enable the ab initio computation of chemically accurate barrier heights for reactions with metal surfaces of catalytic interest.

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Funding allocated for PRACE project "Towards chemical accuracy for methane reacting on metal surfaces".

The PRACE organization, which provides access to the top level computers of the European high performance computing facilities, has recently allocated a large grant of computing time to a group of researchers consisting of theoretical chemists of Leiden University, Francesco Nattino and Geert-Jan Kroes and the University of Massachusetts at Amherst, Bret Jackson. The grant (25 million core hours) will be used in calculations on the Mare Nostrum supercomputer at Barcelona.

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Funding allocated for PRACE project "The CASINO code used to help design industrial catalysts: the first Quantum Monte Carlo (QMC) benchmark for adsorbed reactions with reliable experimental data".

The PRACE organization, which provides access to the top level computers of the European high performance computing facilities, has recently allocated a large grant of computing time to a group of theoretical chemists lead by Philip Hoggan (Université Blaise Pascal, Clermont-Ferrand) and further consisting of Daniel Claves (also of Clermont-Ferrand) and researchers Lancaster University (Neil Drummond) and Leiden University (Phillip Thomas and Geert-Jan Kroes). The grant (2 million core hours) will be used in calculations on the Mare Nostrum supercomputer at Barcelona.

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Semi-empirical density function developed for H2 + Cu(111) is transferable to H2 + Cu(100).

Together with researchers from the CNR-IPCF of Pisa (Luca Sementa), the Universidad Nacional de Rosario (Fabio Busnengo), SINTEF (Roar Olsen), and the Westfälische Wilhelms-Universität (Marco Rutkowski,Carsten Thewes, Fabian Kleimeier and Helmut Zacharias), our group has recently presented evidence that density functionals derived semi-empirically for a molecule (H2) reacting on one low index face of a particular metal (Cu(111)) are also capable of describing the reaction of that molecule on another low index face of that metal (Cu(100)) with chemical accuracy (errors less than 1 kcal mol). 

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TOP grant for Geert-Jan Kroes

Geert-Jan Kroes received a NWO/TOP grant for his research proposal entitled:Towards accurate predictive calculations on reactions of molecules on metal surfaces

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EU Hydrogen Network
MCRTN Hydrogen

Project: "Hydrogen: Production and Storage of Hydrogen" Prof. G.J. Kroes is coordinator of a Marie Curie Research Training Network on Hydrogen, sponsored by the European Commission. This network consists of several outstanding scientists from all over the EU, working together on a joint project: The Production and Storage of Hydrogen. Other participating scientists are: Prof. H.

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VIDI Grant for Johannes Neugebauer

Johannes Neugebauer, Associate Professor in the Theoretical Chemistry group at Leiden University, was awarded a VIDI grant of the NWO for the project:

"Quantum Pathways to Photosynthesis -
Purpose-Driven Theoretical Chemistry for the Artificial Leaf''

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Paper out in Science:
The team: Cristina Díaz, Ernst Pijper, Roar A. Olsen, H. Fabio Busnego, Daniel J. Auerbach, Geert-Jan Kroes

"Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)"
C. Díaz, E. Pijper, R.A. Olsen, H.F. Busnengo, D.J. Auerbach, and G.J. Kroes, Science 326, 832-834, 2009.

Chemistry by computers: Now an accurate tool for understanding surface reactions underpinning catalysis.

to view the abstract click here:
to view the full article click here:

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Van Marum Colloquia

The agenda for the upcoming (and previous) Van Marum Colloquia can be found on the CASC website.