Molecular Modelling and Computer Simulation Group - MolMod-CS

Hydrogen generation from seawater splitting has attracted increasing attention as a sustainable approach to achieve large-scale, carbon-neutral energy conversion while alleviating freshwater scarcity. However, the presence of chloride and other ions introduces side reactions, corrosion, and scaling that hinder catalytic performance and stability. In recent years, density functional theory (DFT) has become a key tool for understanding these challenges and guiding the rational design of efficient and durable catalysts. This review provides a comprehensive overview of DFT-based research on seawater splitting, including statistical trends, representative findings, and emerging theoretical directions

Density Functional Theory Insights Into Seawater Splitting: Current Progress and Future Perspectives for Catalyst Design This review highlights how density functional theory reveals the mechanistic origins of activity, selectivity, and corrosion resistance in seawater electrolysis. Thermodynamic and electronic analyses...

Nature Reviews Physics: Recent advances in first-principles computation are enabling quantitative predictions of electronic transport properties in materials. This Review explores the material insights and chemical intuition these advances offer and highlights prospects for discovering new materials across a broader spectrum.

Link to the Review in the comments.