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

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

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

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…

Promotor: Prof.dr. G.J. Kroes

Promotor: Prof.dr. E. Bouwman

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.

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

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

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…

Electrocatalysis allows for storing electricity or converting it into chemical bonds, producing chemical building blocks and fuels using renewable resources.

The probability for dissociation of molecules on metal surfaces, which often controls the rate of industrially important catalytic processes, can depend strongly on how energy is partitioned in the incident molecule. There are many example systems where the addition of vibrational energy promotes reaction…

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…

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.

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

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.

A full overview of THEOR PhD theses.

In surface science there is great effort to move from studying simple, flat model surfaces in vacuum to investigating more complex model catalysts in gas environments (in situ). This thesis gives three examples of such studies using microscopy and spectroscopy.

A recent collaborative paper between researchers from the Theoretical Chemistry & Catalysis and Surface Chemistry groups has been chosen by the renowned Physical Chemistry Chemical Physics journal as a

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…

How to improve the method in quantifying the combined effects of metal-based chemicals?

From surface science towards industrial practice using high-pressure scanning tunneling microscopy.

The research aim of the Catalysis and Surface Chemistry group headed by Prof. Marc Koper is to probe and understand chemical reactions on well-defined, mostly single crystalline, surfaces at the molecular level.

A full overview of CASC PhD theses.

The nanoscale structure of a catalyst under reaction conditions determines its activity, selectivity, and stability. For the production of sustainable energy and materials, new catalysts are needed. By understanding the structure-activity relationships of catalysts under reaction conditions, insight…

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.

Description of Biotic ligand models: making an inventory of available models & assessment of the variability of the predicted HC5 using the BLMs in different Dutch water types (2005 - 2007)

The focus throughout this thesis will be on gathering fundamental studies of the detailed structure and composition of the electrode/electrolyte interface effect on the rate and mechanism of key electrocatalytic reactions.

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

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…

Lecture

On the first floor in the Hugyens building is the Studio Classroom, room 111, a 64 person room designed for groupwork for groups of 6-8. There are 8 group clusters around fixed tables, with wheeling chairs. Each cluster has its own wall-mounted monitor which is can be connected by HDMI, or which can…

Lecture, Comparative Indo-European Linguistics (CIEL) Seminars

The mechanism of the electrochemical reduction of dioxygen by a mononuclear pyridylalkylamine copper complex was investigated (see picture). It was shown that in neutral aqueous solution dioxygen undergoes stepwise reduction, wherein hydrogen peroxide plays a key role. The rate constants determined…

Promotores: Prof.dr. J. Aarts, Prof.dr. J.M. van Ruitenbeek

The University Sports Centre The Buzz is affiliated with the National Corporate Fitness Plan (Nationaal Bedrijfsfitness Plan). This unique ‘condition of employment’ offers staff of participating companies around 40% tax benefit on the cost of staying in shape!

The EEA enforcement system includes, in particular, the mechanism pursuant to Article 111 EEA for the settlement of disputes between the Member States with respect to the interpretation and the application of EEA law.

PhD Defence

PhD Defence

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

Promotor: Prof.dr. H.L.V. Linnartz

PhD Defence

Promotor: H.S. Overkleeft, Co-promotor: B.I. Florea

The electrochemical oxygen reduction reaction (ORR) is an essential half-reaction for the utilization of hydrogen as a sustainable fuel, via the conversion of hydrogen to electrons and protons facilitated by the ORR. In the most common fuel cells, the ORR is requires high loadings of non-abundant platinum…

Promotor: Prof.dr. J.M. van Ruitenbeek, Prof.dr. R.M. Tromp

Graphene nanoribbons (GNRs) are used as a current carrying substrate in investigation of current-induced forces in a low-temperature STM (chapter 2).

Promotor: J.W.M. Frenken