Li-Decorated Ti 2 CF 2 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.