Density Functional Theory Insights Into Seawater Splitting: Current Progress and Future Perspectives for Catalyst Design

ABSTRACT 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. Most DFT studies focus on Gibbs free energy analyses for oxygen, hydrogen, and chlorine evolution reactions, while others explore electronic properties such as density of states, d‐band center, and charge distribution. Theoretical results have clarified mechanisms underlying OER selectivity, Cl‐evolution‐reaction suppression, and corrosion resistance, complementing experimental insights. Finally, the review identifies major gaps in current modeling approaches, such as the lack of explicit solvent, dynamic stability, and ion effects, and outlines perspectives for integrating solvation and kinetics to enable rational catalyst design.