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…

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

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

Promotor: Prof.dr. G.J. Kroes

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

The research presented in this thesis makes use of small molecules (as H2 , D2 and O2 ) on well-defined single crystal surfaces (flat Pt(111), flat Cu(211) and curved Pt(111)) to elucidate the role of surface structure and degrees of freedom in the reactant in specific surface reactions.

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…

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.

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

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

Promotor: G. J. Kroes

This thesis has shed light on some of the ways in which the local electrolyte composition can differ from the bulk and how these changes in the local reaction environment can determine the activity and/or selectivity of two important electrocatalytic reactions, namely, electrochemical CO2 reduction…

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

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

Promotor: E. Bouwman, Co-promotor: S. Bonnet

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…

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

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.…

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

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…

A full overview of THEOR PhD theses.

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

Promotor: Prof.dr. T.J. Aartsma, Co-promotor: R.N. Frese

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

Promotor: Arjen Doelman, Co-promotor: Vivi Rottschäfer

Koper

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

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,…

This thesis describes the use of a combined approach of computational and experimental techniques to gain novel insights to understand the glycosylation reaction and its reactive intermediates.

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…

Promotor: Peter Stevenhagen

Unfolding potential

van Luijk

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

Improving environmental risk assessment of pesticides in surface waters

Promotor: M.T.M. Koper, Co-promotors: A.I. Yanson, L.B.F. Juurlink

In the thesis the dynamics of strategies is studied from two perspectives.In the first part of the thesis strategies are considered to be opinions present in a community.

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.

How can we make the production of chlorine cheaper and more friendly for the environment?

Actin Polymerization and Membrane Physics in Living Cells: Analysis of cell spreading mechanisms

This PhD thesis concerns the topic of arithmetic geometry. We address three different questions and each of the questions in some way is about counting how big some set is or can be.

Twenty years from now, the world population is estimated to be around 9 billion people (now 8 billion). In combination with the improvements in living standards and the corresponding growth in consumption, this will result in an enormous increase in the demand for food, consumables, water and energy.…

Advanced sensing techniques require graphene with high quality and well-controlled surface chemistry.

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

In this thesis, dynamic testing principles were applied to examine young children's potential for learning. Our studies focused on the role of cognitive flexibility, to further increase our understanding of the cognitive processes involved in children's ability to learn from instruction and feedback,…

Promotie