Enhanced Hydrogen-Storage Capacity and Structural Stability of an Organic Clathrate Structure with Fullerene (C60) Guests and Lithium Doping

Title
Enhanced Hydrogen-Storage Capacity and Structural Stability of an Organic Clathrate Structure with Fullerene (C60) Guests and Lithium Doping
Authors
한상수여병철우예솔김병수이종원박지성차민준Satoshi Takeya임준혁이용재전태인배현후이훈경김동선윤지호
Keywords
Hydrogen Storage; Organic Clathrate; Fullerene
Issue Date
2018-05
Publisher
Chemistry of materials
Citation
VOL 30, NO 9-3039
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.
URI
http://pubs.kist.re.kr/handle/201004/67595
ISSN
0897-4756
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KIST Publication > Article
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