Nanoscale manipulation of hydrogen storage in NaAlH 4

Exploring catalytic surfaces using density functional theory

Santanu Chaudhuri, Ping Liu, James Muckerman

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

Abstract

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
Title of host publicationACS National Meeting Book of Abstracts
Volume228
Edition1
Publication statusPublished - 2004
EventAbstracts of Papers - 228th ACS National Meeting - Philadelphia, PA, United States
Duration: Aug 22 2004Aug 26 2004

Other

OtherAbstracts of Papers - 228th ACS National Meeting
CountryUnited States
CityPhiladelphia, PA
Period8/22/048/26/04

Fingerprint

Hydrogen storage
Density functional theory
Hydrogen
Titanium
Electronic structure
Desorption
Oxidation
Defects

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Chaudhuri, S., Liu, P., & Muckerman, J. (2004). Nanoscale manipulation of hydrogen storage in NaAlH 4: Exploring catalytic surfaces using density functional theory. In ACS National Meeting Book of Abstracts (1 ed., Vol. 228)

Nanoscale manipulation of hydrogen storage in NaAlH 4 : Exploring catalytic surfaces using density functional theory. / Chaudhuri, Santanu; Liu, Ping; Muckerman, James.

ACS National Meeting Book of Abstracts. Vol. 228 1. ed. 2004.

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

Chaudhuri, S, Liu, P & Muckerman, J 2004, Nanoscale manipulation of hydrogen storage in NaAlH 4: Exploring catalytic surfaces using density functional theory. in ACS National Meeting Book of Abstracts. 1 edn, vol. 228, Abstracts of Papers - 228th ACS National Meeting, Philadelphia, PA, United States, 8/22/04.
Chaudhuri, Santanu ; Liu, Ping ; Muckerman, James. / Nanoscale manipulation of hydrogen storage in NaAlH 4 : Exploring catalytic surfaces using density functional theory. ACS National Meeting Book of Abstracts. Vol. 228 1. ed. 2004.
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