Interaction between hydrogen molecules and metallofullerenes.

Yoon, Mina; Yang, Shenyuan; Zhang, Zhenyu

doi:10.1063/1.3197006

Title: Interaction between hydrogen molecules and metallofullerenes.

Journal Article · Sat Aug 01 00:00:00 EDT 2009 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3197006· OSTI ID:971215

^[1]; Yang, Shenyuan ^[1]; Zhang, Zhenyu ^[1]

ORNL

Within first-principles density functional theory, we explore the feasibility of usingmetallofullerenes as efficient hydrogen storage media. In particular, we systematically investigate theinteraction between hydrogen molecules and La encapsulated all-carbon fullerenes, Cn (20≤n≤82),focusing on the role of transferred charges between the metal atoms and fullerenes on the affinity ofhydrogen molecules to the metallofullerenes. Our calculations show that three electrons are transferredfrom La atom to fullerene cages, while the induced charges are mostly screened by the fullerene cages.We find the local enhancement of molecular hydrogen affinity to the fullerenes to be sensitivelydependent on the local bonding properties, rather than on the global charging effects.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 971215

Journal Information:: The Journal of Chemical Physics, Vol. 131, Issue 6; ISSN 0021-9606

Country of Publication:: United States

Language:: English

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Title: Interaction between hydrogen molecules and metallofullerenes.

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