Hydrogen adsorption on titanium-decorated carbyne C12 ring: a DFT study

Abstract In the current landscape of increasing focus on green technology, hydrogen fuel emerges as a pivotal alternative energy source. While existing technology facilitates hydrogen use in fuel cells, the practicality of this fuel could be significantly enhanced with a more efficient and safer storage approach. Researchers are actively exploring one-dimensional systems as potential hydrogen storage solutions, yielding promising outcomes. A notable study delved into the hydrogen storage capacity and performance of a Ti-decorated carbyne ring using density functional theory calculations. The researchers observed a robust, non-deforming bond between the Ti adatom and the carbyne ring, displaying characteristics akin to ionic bonding. Detailed analyses of electronic properties, including density of states and band structure, highlighted a strong interaction through the alignment of p-orbitals with the Ti atom. Upon the adsorption of H 2 onto the decorated carbyne ring, it was noted that the Ti-decorated systems could each adsorb up to six H 2 molecules, exhibiting weak physisorption energies within the Van der Waals range. The charge density profile indicated a dipole-dipole interaction, affirming the potential of the material as a viable H2 storage medium. In conclusion, as green technology advances, hydrogen fuel, especially when stored innovatively with materials like the Ti-decorated carbyne ring, emerges as a crucial component in the pursuit of sustainable energy solutions.