Abstract
An effective combination of host and guest molecules in a framework type of architecture can enhance the structural stability and physical properties of clathrate compounds. We report here that an organic clathrate compound consisting of a fullerene (C60) guest and a hydroquinone (HQ) host framework shows enhanced hydrogen-storage capacity and good structural stability under pressures and temperatures up to 10 GPa and 438 K, respectively. This combined structure is formed in the extended β-type HQ clathrate and admits 16 hydrogen molecules per cage, leading to a volumetric hydrogen uptake of 49.5 g L-1 at 77 K and 8 MPa, a value enhanced by 130% compared to that associated with the β-type HQ clathrate. A close examination according to density functional theory calculations and grand canonical Monte Carlo simulations confirms the synergistic combination effect of the guest-host molecules tailored for enhanced hydrogen storage. Moreover, the model simulations demonstrate that the lithium-doped HQ clathrates with C60 guests reveal exceptionally high hydrogen-storage capacities. These results provide a new playground for additional fundamental studies of the structure-property relationships and migration characteristics of small molecules in nanostructured materials.
Original language | English |
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Pages (from-to) | 3028-3039 |
Number of pages | 12 |
Journal | Chemistry of Materials |
Volume | 30 |
Issue number | 9 |
DOIs | |
Publication status | Published - 2018 May 8 |
Bibliographical note
Publisher Copyright:© 2018 American Chemical Society.
All Science Journal Classification (ASJC) codes
- General Chemistry
- General Chemical Engineering
- Materials Chemistry