This dissertation focused on computational methods based on first principles calculations using the Density Functional Theory (DFT) framework. Emphasis was laid on affordable methods that can provide a tradeoff between computational expense and accuracy.

Promotor: M.T.M. Koper, Co-promotor: L. Juurlink

Molecular complexes can be used as electrocatalysts for oxygen reduction, water oxidation, and/or hydrogen peroxide production.

The growing demand of energy indicates that global energy resources in the form of fossil fuels will not be sufficient in the future. In order to solve potential future energy problems development of a sustainable hydrogen economy is highly desirable.

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.

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.

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

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

Sustainable energy from wind and solar is most readily available near the sea.

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

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

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

Before the large scale use of renewable energy sources can be implemented in our society, the storage of electrical energy needs to be tackled. Storage the energy as hydrogen via the reduction of protons is a good option.

Cathodic corrosion is a relatively unknown phenomenon that can severely etch metallic electrodes at cathodic (negative) potentials.

Greenhouse gasses in the atmosphere and fertilizers in the groundwater have negative consequences for our environment. With an electrochemical process they can be transformed to more valuable and useful substances like fuel and alcohol. Chemistry PhD candidate Elena Perez Gallent discovered how this…

Research of the Leiden Institute of Chemistry into the development of a sustainable fuel cell has accidentally resulted in an exceptionally efficient catalyst for the production of hydrogen peroxide. The catalyst, discovered by Dennis Hetterscheid and PhD candidate Michiel Langerman, may lead to a more…

Where exactly on the surface of a catalyst do the chemical reactions occur? Until now, it has always been a challenge to identify the exact locations of these ‘active sites’. In a new article in Nature, Leiden chemists helped their international colleagues reveal new insights into this issue. Their…

It may well be possible to remove nitrate from polluted groundwater and at the same time produce ammonia in a sustainable way, according to PhD candidate Phebe van Langevelde and Professor Marc Koper of the Leiden Institute of Chemistry in Joule on 26 January. Together with a German colleague, they…

The electrochemical reduction of a group of organic compounds on platinum is strongly dependent on the arrangement of the atoms in the platinum surface. Christoph Bondue, postdoc in Marc Koper's group, published this in Nature Catalysis on 4 March. The reduction of such compounds is an important process…

Both Leon Jacobse and Thom Hersbach from Marc Koper's research group obtained their PhDs cum laude. They both investigated changes on the surface of a platinum electrode. Jacobse studied this at a positive voltage, Hersbach at a negative voltage. Platinum has the potential to convert renewable energy…