Publication date: 28th August 2024
Electrocatalytic systems are crucial in various renewable energy conversion and storage technologies, forming a foundational basis for our sustainable future. Realizing their full potential requires advancements e.g., in catalytic materials to achieve better catalytic efficiencies, higher stability, and lower costs. This necessitates an atomic-level understanding of electrocatalytic systems, particularly the complex electrocatalyst-electrolyte interface, which involves numerous components and processes. Moreover, the interface properties can vary substantially depending e.g. on solvent and electrode potential and the variations can, in turn, have direct impact on electrocatalytic behaviour. The theoretical and computational methods are pivotal, as they can offer atomic level insight into interface chemistry even under realistic reaction conditions, but this calls constant development of methods and approaches.
The grand-canonical ensemble (GCE) DFT calculations [1] offer a robust framework for modelling electrochemical interfaces and reactions at the atomic level, while maintaining fixed electrode potentials. In my presentation, I will cover our recent developments in GCE-DFT [2], which make the method applicable to systems beyond the reach of the standard GCE-DFT approach. The examples of GCE-DFT calculations to be presented include computing Pourbaix diagrams for metals under realistic reaction conditions [3,4], demonstrating how pH and potential can strongly influence the state of the catalyst, and N2 reduction to ammonia on graphene-based material, highlighting the potential dependency of reaction thermodynamics and kinetics and the role of explicit water molecules in these calculations [5]. Finally, the advantages and limitations of this method will be discussed and compared to standard DFT calculations.
The computational resouces from CSC-IT Center for Science, Espoo, Finland and finanical support from Finnish Research Council are warmly acknowledged.
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