Matériaux 2D pour la conversion d'énergie

Abstract

The process of hydrogen production from water using two-dimensional (2D) materials represents a vital research field for the development of clean and sustainable energy sources. This study aims to explore the structural and electronic properties of selected 2D materials and their role in catalyzing water splitting for hydrogen production, through theoretical calculations based on first-principles using density functional theory (DFT). These materials exhibit unique characteristics, including large surface areas, tunable bandgap flexibility, and the ability to enhance the efficiency of photocatalytic and electrochemical water splitting. The findings reveal atomic-scale chemical and physical interactions that contribute to lowering the activation energy required for water dissociation, thereby improving hydrogen production efficiency. The study also highlights the strong correlation between the electronic structure of these materials and their catalytic performance, aiding in the design of advanced catalysts that meet industrial and environmental requirements. This research opens new avenues for developing hydrogen generation devices based on 2D material technologies, thereby supporting the transition to a sustainable energy economy.