Yttrium-dispersed C{sub 60} fullerenes as high-capacity hydrogen storage medium

Journal Article · Fri Feb 28 00:00:00 EST 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4866642· OSTI ID:22255043

Tian, Zi-Ya; Dong, Shun-Le ^[1]

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1. Department of Physics, Ocean University of China, Qingdao 266100 (China)

Interaction between hydrogen molecules and functionalized C{sub 60} is investigated using density functional theory method. Unlike transition metal atoms that tend to cluster on the surface, C{sub 60} decorated with 12 Yttrium atoms on each of its 12 pentagons is extremely stable and remarkably enhances the hydrogen adsorption capacity. Four H{sub 2} molecules can be chemisorbed on a single Y atom through well-known Dewar-Chatt-Duncanson interaction. The nature of bonding is a weak physisorption for the fifth adsorbed H{sub 2} molecule. Consequently, the C{sub 60}Y{sub 12} complex with 60 hydrogen molecules has been demonstrated to lead to a hydrogen storage capacity of ∼6.30 wt. %.

• OSTI ID: 22255043
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ADSORPTION
CHEMISORPTION
DENSITY FUNCTIONAL METHOD
FULLERENES
HYDROGEN
HYDROGEN STORAGE
INTERACTIONS
YTTRIUM