Overview:  

This advanced one-day module offers an immersive training experience that integrates  theoretical principles with hands-on computational practice in the field of electrocatalysis.  Designed for participants with an interest in electronic structure theory and energy-related  catalysis, the module focuses on modeling electrochemical reactions at electrified solid/liquid  interfaces using periodic Density Functional Theory (DFT) and the VASP simulation package.  Attendees will develop practical skills in surface modeling, slab construction, and the  implementation of parallel computing strategies suitable for high-performance computing  (HPC) environments. A key component of the module includes thermodynamic analysis using  the Computational Hydrogen Electrode (CHE) approach, alongside the construction and  interpretation of free energy profiles for complex reaction pathways. By limiting enrollment to  just five participants, the module ensures a highly interactive atmosphere with personalized  supervision, making it an ideal platform for Master’s students, PhD researchers, and early career postdocs aiming to deepen their understanding of computational electrocatalysis and its  application to cutting-edge materials research.