Lithium-Decorated C<sub>26</sub> Fullerene in DFT Investigation: Tuning Electronic Structures for Enhanced Hydrogen Storage
Hydrogen energy holds immense potential to address the global energy crisis and environmental challenges. However, its large-scale application is severely hindered by the lack of efficient hydrogen storage materials. This study systematically investigates the H<sub>2</sub> adsorption pro...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-07-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/30/15/3223 |
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| Summary: | Hydrogen energy holds immense potential to address the global energy crisis and environmental challenges. However, its large-scale application is severely hindered by the lack of efficient hydrogen storage materials. This study systematically investigates the H<sub>2</sub> adsorption properties of intrinsic C<sub>26</sub> fullerene and Li-decorated C<sub>26</sub> fullerene using density functional theory (DFT) calculations. The results reveal that Li atoms preferentially bind to the H<sub>5-5</sub> site of C<sub>26</sub>, driven by significant electron transfer (0.90 |e|) from Li to C<sub>26</sub>. This electron redistribution modulates the electronic structure of C<sub>26</sub>, as evidenced by projected density of states (PDOS) analysis, where the p orbitals of C atoms near the Fermi level undergo hybridization with Li orbitals, enhancing the electrostatic environment for H<sub>2</sub> adsorption. For Li-decorated C<sub>26</sub>, the average adsorption energy and consecutive adsorption energy decrease as more H<sub>2</sub> molecules are adsorbed, indicating a gradual weakening of adsorption strength and signifying a saturation limit of three H<sub>2</sub> molecules. Charge density difference and PDOS analyses further demonstrate that H<sub>2</sub> adsorption induces synergistic electron transfer from both Li (0.89 |e| loss) and H<sub>2</sub> (0.01 |e| loss) to C<sub>26</sub> (0.90 |e| gain), with orbital hybridization between H s orbitals, C p orbitals, and Li orbitals stabilizing the adsorbed system. This study aimed to provide a comprehensive understanding of the microscopic mechanism underlying Li-enhanced H<sub>2</sub> adsorption on C<sub>26</sub> fullerene and offer insights into the rational design of metal-decorated fullerene-based systems for efficient hydrogen storage. |
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| ISSN: | 1420-3049 |