First-principles study of hydrogen storage over Ni and Rh doped BN sheets

Natarajan Sathiyamoorthy Venkataramanan, Mohammad Khazaei, Ryoji Sahara, Hiroshi Mizuseki, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

84 Citations (Scopus)


Absorption of hydrogen molecules on Nickel and Rhodium-doped hexagonal boron nitride (BN) sheet is investigated by using the first principle method. The most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms deservers a hollow site over the hexagonal BN sheet. The first hydrogen molecule was absorbed dissociatively over Rh atom, and molecularly on Ni doped BN sheet. Both Ni and Rh atoms are capable to absorb up to three hydrogen molecules chemically and the metal atom to BN sheet distance increases with the increase in the number of hydrogen molecules. Finally, our calculations offer explanation for the nature of bonding between the metal atom and the hydrogen molecules, which is due to the hybridization of metal d orbital with the hydrogen s orbital. These calculation results can be useful to understand the nature of interaction between the doped metal and the BN sheet, and their interaction with the hydrogen molecules.

Original languageEnglish
Pages (from-to)173-178
Number of pages6
JournalChemical Physics
Issue number1-3
Publication statusPublished - 2009 May 18


  • BN sheets
  • Bonding
  • Clusters
  • DFT methods
  • Hydrogen storage
  • Nickel


Dive into the research topics of 'First-principles study of hydrogen storage over Ni and Rh doped BN sheets'. Together they form a unique fingerprint.

Cite this