Interaction between nanobuds and hydrogen molecules: A first-principles study

Xiaoxiong X. Wang, Chunguang Ma, Kai Chen, Hongnian Li, Peng Wang

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Hydrogen storage materials are crucial for the wide application of hydrogen in fuel cells. In this Letter, the interaction between hydrogen molecules and nanobuds has been studied using the Dmol3 package. The results show that the adsorption energies of hydrogen molecules onto nanobuds range from 0.069 eV to 0.115 eV, and that the adsorption energies are not sensitive to the nanobuds' structures but closely related to the number of carbon atoms around H2 molecules. The energy barrier of a hydrogen molecule entering C176 is 2.38 eV. Each C176 nanobud can accommodate four H2 molecules. The stress existing in nanobuds induces alterative charge distribution, which can improve the hydrogen storage performance of nanobuds to a certain extent.

Original languageEnglish
Pages (from-to)87-90
Number of pages4
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number1
StatePublished - 14 Dec 2009
Externally publishedYes


  • First-principles
  • Hydrogen molecules
  • Interaction
  • Nanobuds


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