Electrochemistry with 2D materials

Within a collaborative project with researchers from EPFL we are investigating new mono- and multilayer 2D materials in contact with an aqueous solution and at the Interface between two Immiscible Electrolyte Solutions (ITIES) - e.g. an aqueous solution and an organic solvent, as recently demonstrated, photo- and electrochemically induced redox reactions can be catalyzed in this novel device architecture, where active catalyst materials are placed at an ITIES, enabling the transformation of sunlight or electricity into chemically stored energy very efficiently, which is essential for a sustainable future of mankind.

The study is focusing on 2D materials and involves determination of the interfacial structure and composition when placed in liquid environment. Quantum mechanical (QM) simulations based on density functional theory and implicit solvation models are used to perform a screening of their activity with respect to the hydrogen and oxygen evolution reaction. 

Within this project we will develop an implicit solvation model for the ITIES trying to establish standardized and validated construction protocols for continuum solvation model parameters.

In addition we are developing predictive simulation approaches for a grand-canonical thermodynamic assessment of stable interface structures and compositions in liquid environment at electrified interfaces with implicit/explicit solvation models and via advanced sampling methods (lattice-based interface models, MD, ...) for the interface degrees of freedom.

These studies are supported by the funds supplied within the EuroTech Project E-CAPACITIES (TUM/EPFL) and the IGGSE Project SPECIFIC (TUM).