Li-Decorated Ti₂CF₂ MXene for Efficient Solid-State Hydrogen Storage

Efficient hydrogen storage is a major challenge for clean energy technologies. This study investigates the potential of Li-decorated Ti₂CF₂ MXene as a hydrogen storage material using density functional theory. Our calculations show that Li atoms bind stably to the Ti₂CF₂ surface. Ab initio molecular dynamics simulations confirm that the Li atoms do not cluster at room temperature due to strong electrostatic repulsion. The material adsorbs hydrogen molecules via a physisorption mechanism, which allows for reversible storage. It is found that double-sided Li decoration significantly improves the performance, achieving a gravimetric capacity of 3.81 wt % (26 H₂ molecules). The calculated desorption temperatures indicate that hydrogen can be released under practical conditions. These findings suggest that Li-decorated Ti₂CF₂ is a mechanically robust and dynamically stable candidate for hydrogen storage applications, offering a balanced trade-off between binding strength and reversibility.