First-principles study of Ti-catalyzed hydrogen chemisorption on an Al surface: A critical first step for reversible hydrogen storage in NaAlH 4

Santanu Chaudhuri, James T. Muckerman

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119 Citations (Scopus)


Complex metal hydrides are perhaps the most promising hydrogen storage materials for a gradual transformation to a hydrogen-based economy. We have used a computational approach to aid the ongoing experimental effort to understand the reversible hydrogen storage in Ti-doped NaAlH 4 and propose a plausible first step in the rehydrogenation mechanism. The study provides insight into the catalytic role played by the Ti atoms on an Al surface in the chemisorption of molecular hydrogen and identifies the local arrangement of the Ti atoms responsible for the process. Our results can potentially lead to ways of making other similar metal hydrides reversible.

Original languageEnglish
Pages (from-to)6952-6957
Number of pages6
JournalJournal of Physical Chemistry B
Issue number15
Publication statusPublished - Apr 21 2005


ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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