A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH4

Santanu Chaudhuri, James T. Muckerman

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Presence of ∼2-4 % Ti is critical for reversible hydrogenation/ rehydrogenation in NaAlH4. We have investigated the probable catalytic role of Ti in this complex multi-step process. The present part of our study concentrates on the rehydrogenation reaction, i.e., the reverse reaction that forms NaAlU4 from its constituent binary hydrides. First principles calculations using density functional theory (DFT) show that a particular arrangement of Ti atoms on the surface of Al metal promotes the chemisorption of molecular hydrogen. We also present comparisons with existing experimental data (EXAFS and TEM) to support the existence of such an arrangement on the surface.

Original languageEnglish
Title of host publicationMaterials and Technology for Hydrogen Storage and Generation
Pages8-14
Number of pages7
Publication statusPublished - Dec 1 2005
Event2005 MRS Spring Meeting - San Francisco, CA, United States
Duration: Mar 28 2005Apr 1 2005

Publication series

NameMaterials Research Society Symposium Proceedings
Volume884
ISSN (Print)0272-9172

Other

Other2005 MRS Spring Meeting
CountryUnited States
CitySan Francisco, CA
Period3/28/054/1/05

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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    Chaudhuri, S., & Muckerman, J. T. (2005). A density functional theory study of the catalytic role of Ti atoms in reversible hydrogen storage in the complex metal hydride, NaAlH4. In Materials and Technology for Hydrogen Storage and Generation (pp. 8-14). (Materials Research Society Symposium Proceedings; Vol. 884).