Nanoscale manipulation of hydrogen storage in NaAlH 4: Exploring catalytic surfaces using density functional theory

Santanu Chaudhuri, Ping Liu, James T. Muckerman

Research output: Contribution to journalConference articlepeer-review


NaAlH 4 doped with ∼ 2% titanium is a promising hydrogen storage material. Two of the most probable mechanisms of Ti assisted hydrogen storage, e.g., the replacement of Na by Ti on the surfaces and formation of a Ti-Al alloy, were studied. The intermediate perovskite phase, Na 3AlH 6, was less reactive compared to the end product of the hydrogen desorption cycle, NaH and Al. The NaH surface doped with Ti promoted exothermic dissociative absorption of molecular hydrogen. The use of density functional theory in unraveling the myriad correlations between electronic structure, oxidation state, defects and hydrogen storage efficiency would be discussed. This is an abstract of a paper presented at the 228th ACS National Meeting (Philadelphia, PA 8/22-26/2004).

Original languageEnglish
Pages (from-to)COMP-17
JournalACS National Meeting Book of Abstracts
Issue number1
Publication statusPublished - Oct 20 2004
EventAbstracts of Papers - 228th ACS National Meeting - Philadelphia, PA, United States
Duration: Aug 22 2004Aug 26 2004

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)

Fingerprint Dive into the research topics of 'Nanoscale manipulation of hydrogen storage in NaAlH <sub>4</sub>: Exploring catalytic surfaces using density functional theory'. Together they form a unique fingerprint.

Cite this