The central goal of the our project is the determination of the structure and properties of electrochemical interfaces from first-principles calculations, in particular for a novel, recently proposed architecture of electrochemical cells with catalytically active 2D materials placed at the interface between two immiscible electrolyte solutions (ITIES).
The collaborative study will focus on the investigation of new mono- and multilayer 2D materials in contact with an aqueous solution and an ITIES. The interfacial structure will be assessed using implicit/ explicit solvation models and a grand-canonical treatment of solvent, adsorbate and electronic degrees of freedom. One focus of the project will be the development of predictive simulation techniques for thermodynamic assessment of stable interface structures and compositions in liquid environment via advanced sampling methods (lattice-based interface models, Hamiltonian Monte Carlo). Subsequently, relevant properties related e.g. to thermal and electronic transport as well as electrochemical water splitting will be determined for the most promising materials based on results from collaborators at EPFL and TUM simulations.
The advancements made in this project are also important from a general perspective, as validated simulation frameworks for electrochemical interfaces are relevant for battery and fuel cell research, as is the knowledge of realistic structural models of 2D materials with included effects of the environment for their technical application.