Calcium as the superior coating metal in functionalization of carbon fullerenes for high-capacity hydrogen storage.


Journal Article

We explore theoretically the feasibility of functionalizing carbon nanostructures for hydrogen storage, focusing on the coating of C60 fullerenes with light alkaline-earth metals. Our first-principles density functional theory studies show that both Ca and Sr can bind strongly to the C60 surface, and highly prefer monolayer coating, thereby explaining existing experimental observations. The strong binding is attributed to an intriguing charge transfer mechanism involving the empty d levels of the metal elements. The charge redistribution, in turn, gives rise to electric fields surrounding the coated fullerenes, which can now function as ideal molecular hydrogen attractors. With a hydrogen uptake of >8.4 wt % on Ca32C60, Ca is superior to all the recently suggested metal coating elements.

Full Text

Duke Authors

Cited Authors

  • Yoon, M; Yang, S; Hicke, C; Wang, E; Geohegan, D; Zhang, Z

Published Date

  • May 23, 2008

Published In

Volume / Issue

  • 100 / 20

Start / End Page

  • 206806 -

PubMed ID

  • 18518569

Pubmed Central ID

  • 18518569

International Standard Serial Number (ISSN)

  • 0031-9007

Digital Object Identifier (DOI)

  • 10.1103/PhysRevLett.100.206806


  • eng

Conference Location

  • United States