Universiteit Leiden

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Theoretical Chemistry


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

Quantum dynamics of dissociative chemisorption of hydrogen and other diatomic molecules on metal surfaces (Geert-Jan Kroes)

It is possible to treat the dynamics of the dissociation of hydrogen on metal surfaces quantum mechanically, while taking into account the motion in all six molecular degrees of freedom without making approximations. Because the approximations of neglecting surface phonons and electron-hole pair excitation are reasonable for many experiments on reactive scattering of H2 from metal surfaces, this makes these systems ideal for testing the accuracy of electronic structure methods for molecule-surface reactions. Read more

Quantum dynamics of dissociative chemisorption of CH4 on metal surfaces (Geert-Jan Kroes)

The dissociation of CH4 into CH3 + H on a metal surface is the rate determining step in processes which produce hydrogen, such as steam reforming and catalytic partial oxidation. Ultimately, we want to study the dissociation of methane on Ni(111) and Pt(111) quantum mechanically while taking into account all degrees of freedom of the molecule. A major challenge we are working on is how to represent the 15-dimensional potential energy surface. An important goal of the research is to establish the reasons for vibrational selectivity of reaction (pre-excitation of specific vibrational modes enhances the reaction more than of other modes). Read more

Modeling energy conversion dynamics at interfaces (Jörg Meyer)

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 are developing and applying computational methods to obtain a better fundamental understanding of interfacial energy conversion dynamics. Read more

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