Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.057
Publication date: 16th December 2024
Electrocatalytic systems are essential for various renewable energy conversion and storage technologies, serving as a cornerstone for a sustainable future. Unlocking their full potential requires advancements in catalytic materials to enhance efficiency, stability, and cost-effectiveness. Achieving these goals demands an atomic-level understanding of electrocatalytic systems, particularly the complex interface between the electrocatalyst and electrolyte, which involves numerous interacting components and processes.
The properties of this interface can vary significantly depending on factors such as the solvent and electrode potential, and these variations can directly influence electrocatalytic behavior. Theoretical and computational methods play a pivotal role in unraveling these complexities, as they provide atomic-level insights into interface chemistry under realistic reaction conditions. However, further development of these methods is crucial to fully address the challenges.
Constant potentialm grand canonical ensemble (GCE) DFT calculations [1] offer a powerful framework for modeling electrochemical interfaces and reactions at the atomic level while maintaining fixed electrode potentials. In my presentation, I will discuss recent advancements in GCE-DFT [2], which extend its applicability to systems beyond the capabilities of standard approaches.
As an example, I will present our work on the electrocatalytic nitrogen reduction reaction (NRR) to ammonia using a graphene-based single-atom catalyst. This includes an exploration of the potential-dependent reaction thermodynamics and kinetics, as well as the critical role of explicit water molecules in the calculations [3]. The competition between the hydrogen evolution reaction (HER) and NRR is analyzed in detail, with a focus on the effects of co-adsorbates and innocent ligands.
Finally, I will outline the advantages and limitations of this method, comparing it with standard DFT calculations to highlight its potential and areas for further improvement.
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Previously nanoGe Spring Meeting (NSM) and nanoGe Fall Meeting (NFM), MATSUS is a multiple symposia conference focused on a broad set of topics of advanced materials preparation, their fundamental properties, and their applications, in fields such as renewable energy, photovoltaics, lighting, semiconductor quantum dots, 2-D materials synthesis, charge carriers dynamics, microscopy and spectroscopy semiconductors fundamentals, etc.
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