Woo, Yesol Kim, Byeong-Soo Lee, Jong-Won Park, Jeasung Cha, Minjun Takeya, Satoshi Im, Junhyuck Lee, Yongjae Jeon, Tae-In Bae, Hyeonhu Lee, Hoonkyung Han, Sang Soo Yeo, Byung Chul Kim, Dongseon Yoon, Ji-Ho 2024-01-19T22:34:32Z 2024-01-19T22:34:32Z 2021-09-03 2018-05-08 0897-4756 https://pubs.kist.re.kr/handle/201004/121378 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 (C-60) 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 beta-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 beta-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 C-60 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. English AMER CHEMICAL SOC CRYSTAL-STRUCTURE HYDROQUINONE CLATHRATE THERMAL-DECOMPOSITION MOLECULAR-COMPLEXES SOLID-STATE X-RAY ADSORPTION PRESSURE TRANSFORMATION TEMPERATURE Enhanced Hydrogen-Storage Capacity and Structural Stability of an Organic Clathrate Structure with Fullerene (C-60) Guests and Lithium Doping Article 10.1021/acs.chemmater.8b00749 1 CHEMISTRY OF MATERIALS, v.30, no.9, pp.3028 - 3039 CHEMISTRY OF MATERIALS 30 9 3028 3039 scie scopus 000431926700019 2-s2.0-85046493649 Chemistry, Physical Materials Science, Multidisciplinary Chemistry Materials Science Article CRYSTAL-STRUCTURE HYDROQUINONE CLATHRATE THERMAL-DECOMPOSITION MOLECULAR-COMPLEXES SOLID-STATE X-RAY ADSORPTION PRESSURE TRANSFORMATION TEMPERATURE Hydrogen Storage Organic Clathrate Fullerene