Nonadiabatic energy transfer from the translational motion (T) of a molecule impinging on metal surface to the metal’s electrons may determine whether the molecule can lose enough energy to adsorb or react.

Using N2 dissociation on Ru(0001) as a representative showcase (for catalysts employed in the Haber-Bosch process), we have shown for the first time that non-adiabatic effects can substantially reduce a molecule’s dissociation probability on a metal surface. These effects are currently completely unaccounted…

Several techniques are explored for going beyond the born-oppenheimer static surface model for molecule-surface reactions.

Promotor: Huub J.M. de Groot, Co-promotor: Francesco Buda

Lecture

The main goal of the THEOR CHEM group, headed by Prof. Geert-Jan Kroes, is to characterize, and to accurately predict the outcome of chemical reactions at gas-solid and liquid-solid interfaces. Here the solid surface is typically a metal or an ice surface. These goals are important to many areas in…

The dissociative chemisorption of a molecule on a transition metal surface represents a rate-limiting step in many heterogeneously catalyzed processes, whereby most chemicals are made. In spite of the importance of this reaction, an accurate first principles approach to modeling it does not yet exist.…

Research at the THEOR group is comprised of the following research themes:

Chemical reactions go hand-in-hand with an energy exchange with the environment in which they take place. Surfaces offer a variety of energy dissipation channels, constituted by the nuclear and electronic degrees of freedom of the atoms at the interface. Aiming at an improved future harvesting of energy,…

We review the state-of-the-art in the theory of dissociative chemisorption (DC) of small gas phase molecules on metal surfaces, which is important to modeling heterogeneous catalysis for practical reasons, and for achieving an understanding of the wealth of experimental information that exists for this…

Lecture

Shell cooperates with theoretical physicists and chemists of Leiden University to research how quantum computer algorithms can help simulate complex molecules.

Conference

Lecture

Lecture