Recent computational insights into hydrogen storage by MXene-based materials and shedding light on the storage mechanism

MXenes, a novel class of low-dimensional materials, have garnered increasing interest due to their potential use in solid-state hydrogen storage. The hydrogen storage performance of these versatile 2D materials is promising due to their high specific surface area, ability to capture intercalators, and compositional variability. The surface chemistry of these materials plays a crucial role in enhancing their hydrogen storage performance. This article reviews recent research trends and advancements that have investigated the hydrogen storage characteristics of MXenes through theoretical calculations and computational findings on hydrogen storage in porous MXenes, including the mechanism of hydrogen storage, the role of structures, and potential future directions for research. This study elucidates the mechanism of hydrogen storage in MXenes, highlighting the prevalent interactions between them. MXenes offer both chemical and physical adsorption of hydrogen, and the MXene phase offers various methods for binding hydrogen, including Kubas-type adsorption of H2 molecules, which is particularly appealing for reversible hydrogen storage under ambient conditions. The interlayer distance and TM components of MXenes allow for the controlled adjustment of the sorption energy of hydrogen, making this a promising direction for future research. While MXene-based materials have shown encouraging results, the validity of the outcomes is contingent upon the quality of the models and the approximations used. Experimental verification of the theoretical predictions is necessary to confirm the accuracy of the results and assess the practical feasibility of the proposed material for hydrogen storage. It is recommended that further studies concentrate on optimizing storage parameters, developing practical hydrogen storage systems, and evaluating environmental consequences.