Promotor: G. J. Kroes

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.…

This research focuses on the (Quantum) Dynamics (QD) of the reactive scattering of H2 from metal surfaces.

Promotor: Prof.dr. G.J. Kroes

Fundamental understanding of molecular reactions on metal surfaces is important for improving heterogeneous catalysis.

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.

Theorists have recently made substantial progress in simulating reactive molecule-metal surface scattering but still face major challenges. The grand challenge is to develop an approach that enables accurate predictive calculations of reactions involving electronically excited states with potential…

Metals surfaces form a group of effective catalysts for the reaction of small molecules such as hydrogen (H2).

The local ordering of atoms at the surface of a metallic particle determines its catalytic activity and selectivity. As energy systems of the future will be based on efficient catalytic conversion of small molecules in closed cycles, we study how structural effects of catalysts can be used to our ad…

This perspective addresses four challenges facing theorists whose aim is to make quantitatively accurate predictions for reactions of molecules on metal surfaces, and suggests ways of meeting these challenges, focusing on dissociative chemisorption reactions of H2, N2, and CH4.

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…

Metal-containing molecules combine geometrical features and a reactivity that are inherently different from that of organic molecules. My research focuses on light-activatable metal-based anticancer drugs and metal-functionalized liposomes. Light is a very selective way to activate photosensitive drugs…

In the Catalysis and Surface Chemistry group, we investigate how catalysis works on the molecular level. The group is divided in six subgroups, focusing on different aspects of heterogeneous catalysis, homogeneous catalysis and electrocatalysis.

Promotores: Prof.dr. W.J.G.M. Peijnenburg & Dr. M.G. Vijver

Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink

Surface plasmons (SPs) are surface waves at the interface between a dielectric and a good metal, and are formed by the interaction between light and the free electrons at the metal-dielectric interface. They provide strong field confinement for optical fields, opening new possibilities for enhanced…

Quantum critical metals at vanishing fermion flavor number.

The dissociative chemisorption of methane on metal surfaces is of fundamental and practical interest, being a rate-limiting step in the steam reforming process. The reaction is best modeled with quantum dynamics calculations, but these are currently not guaranteed to produce accurate results because…

Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis.

Density functional theory (DFT) with so-called semi-local exchange has been remarkable accurate for some dissociative chemisorption reactions on metals, but it has notoriously failed for others. A team of researchers from the University of California at Irvine and the Leiden Institute of Chemistry have…

Promotor: Prof.dr. G.R. de Snoo, Co-promotores: Dr. ing. M.G. Vijver, J.P.M. Vink

Accumulation of metals in economy and environment and its associated risks, within the Netherlands and the EU.

Promotores: P. Stevenhagen, L. van Geemen Co-promotor: R.M. van Luijk

A critical look at the impact assessment modelling of metals in Life Cycle Impact Assessment and improvement options.

An accurate description of reactive scattering of molecules on metal surfaces often requires the modeling of energy transfer between the molecule and the surface phonons. Although ab initio molecular dynamics (AIMD) can describe this energy transfer, AIMD is at present untractable for reactions with…

Catalysis is of extreme relevance in the production of everyday materials and plays a central role in many aspects of our life.

In this thesis, we consider various (electro)chemical phenomena at surfaces and nanoparticles and their underlying atomistic processes, which we studied using first-principles methods such as density functional theory.

Can we provide the Dutch government with an integrative framework, wherein the various policies can be placed and the need for further measures can be identified?

Heterogeneous catalysis is essential to many industrial applications. These catalysts are often comprised of supported nanoparticles, which contain various different surface sites.

Central in coordination and organometallic chemistry is the synthesis of new chelating ligands, the synthesis and characterization of metal complexes with these ligands, and the study of their properties. An important goal in my research is to create understanding of the relation between the structures…

Promotor: Prof.dr. W.J.G.M. Peijnenburg, Co-promotor: Dr. ing. M.G. Vijver

Promotores: P. Stevenhagen, L. van Geemen (Università degli studi di Milano), Co-Supervisor: Ronald M. van Luijk

Juurlink

PhD defence

A full overview of THEOR PhD theses.

Curved single crystals provide variable, but well-defined surface structures.

In this thesis integral points on affine del Pezzo surfaces are studied.

Galaxies are environments where gas coalesces, cools, and is converted into stars. However, it remains unclear the exact mechanisms through which galaxies acquire, redistribute and lose their gas.

This thesis focuses on the synthesis, characterization and performance towards CO2 electroreduction of mono and bi-metallic particles based on p-block metals

Promotor: Peter Stevenhagen

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

Promotor: Prof.dr. J.W.M. Frenken

The aim is to discover where differently shaped metal nanoparticles distributes in Danio rerio, linking the distribution with genomic responses and so come up with a Mode of Action.

Coordination chemistry is the chemistry of metal atoms

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

Promotor: P. Stevenhagen, Co-promotor: R.M. van Luijk

Improving environmental risk assessment of pesticides in surface waters

van Luijk

This thesis contains results on the arithmetic and geometry of del Pezzo surfaces of degree 1.In Chapter 1 we give the necessary background, assuming the reader is familiar with algebraic geometry.