Enhanced Hydrogen-Storage Capacity and Structural Stability of an Organic Clathrate Structure with Fullerene (C-60) Guests and Lithium Doping SCIE SCOPUS

Cited 8 time in WEB OF SCIENCE Cited 8 time in Scopus
Title
Enhanced Hydrogen-Storage Capacity and Structural Stability of an Organic Clathrate Structure with Fullerene (C-60) Guests and Lithium Doping
Author(s)
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
KIOST Author(s)
Kim, Dong Seon(김동선)
Publication Year
2018-05-08
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 (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.
ISSN
0897-4756
URI
https://sciwatch.kiost.ac.kr/handle/2020.kiost/903
DOI
10.1021/acs.chemmater.8b00749
Bibliographic Citation
CHEMISTRY OF MATERIALS, v.30, no.9, pp.3028 - 3039, 2018
Publisher
AMER CHEMICAL SOC
Subject
CRYSTAL-STRUCTURE; HYDROQUINONE CLATHRATE; THERMAL-DECOMPOSITION; MOLECULAR-COMPLEXES; SOLID-STATE; X-RAY; ADSORPTION; PRESSURE; TRANSFORMATION; TEMPERATURE
Type
Article
Language
English
Document Type
Article
Publisher
AMER CHEMICAL SOC
Related Researcher
Research Interests

Biogeochemistry,Carbon cycle,Ocean acidification,생지화학,탄소순환,해양산성화

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