How can we make make accurate predictions for reactions of molecules on metal surfaces?

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

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.

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…

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

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.

Promotor: A. Doelman, Co-promotor: J.D.M. Rademacher

In this thesis we have discussed several parameters that affect the electrochemical conversion of enviromentaly harmful molecules such as nitrates and carbon dioxide to more valuable and less deleterious compounds, in order to cast light onto the mechanism of the reaction to achieve an efficient and…

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

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

Koper

Promotor: Prof.dr. G.J. Kroes

It is a common technique in global optimization with expensive black-box functions to learn a surrogate-model of the response function from past evaluations and use it to decide on the location of future evaluations.

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

The glycosylation reaction is a pivotal reaction in creating new and complex oligosaccharides.

In this dissertation, the synthesis and characterization of a series of iron complexes based on different ligand platforms are described.

Historiography of science is in its current self-image a non-evaluative discipline. Its main goal is to understand past processes of knowledge formation on their own terms. In the last few decades this approach has greatly improved our understanding of the phenomenon of science. Yet, something strange…

Promotor: Prof.dr. E. Bouwman

Microneedle-based vaccination has several advantages over vaccination by using conventional hypodermic needles.

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.

A difficulty of studies on chemical kinetics are the reaction time scales and detection of their intermediates.

Hetterscheid

Although it is often assumed that the stereochemistry in Ugi multicomponent reactions is determined in the final Mumm rearrangement step, experimental and computational evidence that Ugi reactions on hydroxylated pyrrolines proceed under kinetic control is reported.

Promotores: G.W. Canters, T.J. Aartsma

Promotor: Arjen Doelman, Co-promotor: Vivi Rottschäfer

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

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…

In this thesis chemical and physical processes in the ice mantles on interstellar dust grains are studied.

Organizations often announce their protest activities prior to their implementation to mobilize awareness, recruit supporters, and receive media attention. We are interested in the effectiveness of protest announcements—that is, under what conditions governments make concessions to avoid having an announced…

Human civilization consumes a huge amount of fossil fuels, which has resulted in an atmospheric CO2 level which has not been higher in over 800 millennia.

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

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

Promotor: Prof.dr. H.V.J. Linnartz, Co-Promotores: S. Ioppolo, H.M. Cuppen

Poly(lactic-co-glycolic acid) (PLGA) particles have been extensively studied as biodegradable delivery system to improve the potency and safety of protein-based vaccines. In this study we analyzed how the size of PLGA particles, and hence their ability to be engulfed by dendritic cells (DC), affects…

In this dissertation iron-based homogeneous catalysts were synthesized, characterized and investigated for water oxidation activity.

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…

Ineke Smit defended her thesis on 17 September 2019

Promotor: M.T.M. Koper, Co-Promotor: F. Calle-Vallejo

Promotores: Arjen Doelman, Jens Rademacher, Max Rietkerk

Welcome to the Social Anxiety and Specific Phobia (SASP) Research Group!

Schneider

From basic science to real-world interventions

The development process of any software has become extremely important not just in the IT industry, but in almost every business or domain of research.

We strive to address the challenge of constructing a modeling language to write software which can take advantage of recent hardware developments (multicore, cloud) without compromising in its abstraction levels.

Vast, often populated, areas in dryland ecosystems face the dangers of desertification.

A catalyst: normally a substance that speeds up a chemical reaction, without adding molecules to this reaction. Scientists from the group of Prof. Marc Koper of Leiden University and Prof. Yang Shao-Horn of MIT now discovered that in specific reactions that need oxygen, catalysts called metal oxides…

Promotor: Prof.dr. K.J. Batenburg

With the energy transition toward a renewable energy supply and a CO2-neutral economy, electrification of the energy system is rising in importance, which leads to the challenge of long-term storage of renewable electricity.