Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
DOI: https://doi.org/10.29363/nanoge.matsusspring.2025.083
Publication date: 16th December 2024
As the world increasingly turns towards sustainable energy solutions, the efficient storage and transport of hydrogen has become critical. Ti3C2 MXenes, with their unique 2D structure and exceptional properties, are at the forefront of this technological revolution. For Ti3C2 MXene as energy storage material using hydrogen it is crucial to understand hydrogen bonding and diffusion, since unexpected properties may arise in terms of interaction with lattice atoms.
In this paper, it is shown that the chemical bonding of hydrogen atoms and molecules extends far beyond the simple picture of covalent, ionic and multicenter bonds. Density functional theory was used for the calculations. The Ti3C2 layers and surfaces were modelled in a slab geometry. The properties of H and H2 were further analyzed by calculating the vibrational eigenmodes and their intensities by employing density-functional perturbation theory.
The results clearly show that in Ti3C2 hydrogen atoms and H2 molecules form multicenter bonds. On the surface and between two Ti3C2 sheets, this bonding is restricted to the formation of Ti−H bonds. However, at interstitial sites, both H and H2 form multicenter bonds. This includes the nearest neighbor Ti atoms and also C atoms. Notably, C−H bonds involve the formation of s−p hybrid orbitals. For H2 molecules the formation of multicenter bonds results in an increase in bond length to 2.07 Å on the surface and to 1.85 Å at the interstitial site. When H2 is accommodated between two Ti3C2 sheets the molecule dissociates. The vibrational eigenmodes for all complexes have been calculated and vibrational frequencies ranging from 890 to 1610 cm−1 were obtained. This indicates that the hydrogen multicenter bonds are stable.
For efficient hydrogen storage and release the understanding of H transport in MXenes is vital for optimizing their performance in applications. Hence, the diffusion properties of H in Ti3C2 MXene were determined from ab-initio calculations. For this purpose, migration barriers, hopping frequencies, vacancy formation enthalpies, and the vibrational entropy were calculated to determine the temperature dependent diffusion coefficients. The data reveal that hydrogen diffusion predominantly occurs via interstitial sites, while vacancy-mediated diffusion plays a negligible role.
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