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

• Published in: IOP conference series. Earth and environmental science Vol. 1372; no. 1; pp. 012099 - 12105
• Main Authors: Pedrosa, G R, Ong, H L, Villagracia, A R
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 01.07.2024
• Subjects: Adsorption; Alternative energy; Alternative energy sources; Bonding strength; Carbyne; Carbyne Ring; Charge density; Charge materials; Clean energy; Clean technology; Decoration; Density functional theory; DFT; Dipole interactions; Energy; Energy storage; Fuel cells; Hydrogen; Hydrogen fuels; Hydrogen storage; Renewable energy; Storage capacity; Sustainable energy; Titanium
• ISSN: 1755-1307; 1755-1315
• DOI: 10.1088/1755-1315/1372/1/012099

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 H2 onto the decorated carbyne ring, it was noted that the Ti-decorated systems could each adsorb up to six H2 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.