Nonequilibrium Dynamics at the Solid-Liquid Interface

Name of applicant

Heine Anton Hansen


Technical University of Denmark


DKK 4,380,000



Type of grant

Semper Ardens: Accelerate


We will study the dynamics during the reduction of oxygen and carbon dioxide at the interface between a solid and liquid solvents. We seek to understand properties of the liquid solvent which affect reaction pathways, barriers along reaction pathways, and the types of products that are being formed. We are also interested in how liquids influence molecular and ionic adsorption as well as charge transfer during reduction reactions.


Reactions occurring at the interface between a solid and a liquid solvent are very important within catalysis and corrosion science. The reactions studied in this project, are common in certain batteries, fuel cells and electrolysis cells. Besides providing insight into these reactions, we expect our results will be useful in assessing the accuracy of some of the common approximations and models used to study reactions at interfaces.


The rare high energy states that plays an important role in determining reaction activity are very difficult to probe with experiments. Instead, we will use atomic scale molecular dynamics simulations based on accurate electronic structure methods in combination with special techniques to model events that are very rare on the timescale of atomic motion but plays a significant role in determining the time scale of chemical reactions.

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