Nature of Proton Transfer in Water near Interfaces

• Applicant: Dr. Christoph Schran
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: from 2022 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 500244608

Whenever water is used in technological applications ― be it in fuel cells, drug delivery processes, or electro-catalysis ― it is in contact with interfaces. However, water is not just a pure liquid, but rather consists of a finite concentration of hydroxide ions and excess protons depending on the pH value of the liquid. Only if it is fundamentally understood, how such solvated protons and hydroxide ions behave near technologically relevant interfaces, the target-oriented optimization of new technologies will become possible in order to address some of our central societal challenges of the future. This includes diverse processes and applications such as fuel cells, the proton transfer along biological channels, the acidification of our oceans, as well as enzyme catalysis and is, thus, linked to major priorities of the future.In order to elucidate the nature of proton transfer near interfaces, computer simulations are key to complement experiment. Only now the required simulation techniques have become available to accurately and predictively describe the dynamical and reactive character of these species near interfaces on high performance computing resources. By means of quantum simulation techniques, based on new machine learning models, we will obtain a fundamental new understanding of the structure and dynamics of protons and hydroxide ions at interfaces. This includes the mechanism of proton transfer near carbon-based and hexagonal boron nitride 2D materials, but also the question whether excess protons or rather hydroxide ions accumulate at such interfaces. In close collaboration with experimental work, in particular dielectric microscopy and surface sensitive vibrational spectroscopy, a united understanding of these phenomena will be provided as solid foundation for biological processes and technical applications.

• DFG Programme: WBP Fellowship
• International Connection: United Kingdom
• Host: Professor Dr. Angelos Michaelides