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Title: CARBON NANOMATERIALS AS CATALYSTS FOR HYDROGEN UPTAKE AND RELEASE IN NAALH4

Abstract

A synergistic approach involving experiment and first-principles theory not only shows that carbon nanostructures can be used as catalysts for hydrogen uptake and release in complex metal hydrides such as sodium alanate, NaAlH{sub 4}, but also provides an unambiguous understanding of how the catalysts work. The stability of NaAlH{sub 4} originates from the charge transfer from Na to the AlH{sub 4} moiety, resulting in an ionic bond between Na{sup +} and AlH{sub 4}{sup -} and a covalent bond between Al and H. Interaction of NaAlH{sub 4} with an electro-negative substrate such as carbon fullerene or nanotube affects the ability of Na to donate its charge to AlH{sub 4}, consequently weakening the Al-H bond and causing hydrogen to desorb at lower temperatures as well as facilitating the absorption of H{sub 2} to reverse the dehydrogenation reaction. Ab initio molecular dynamics simulation further reveals the time evolution of the charge transfer process with hydrogen desorption occurring when the charge transfer is complete.

Authors:
; ;
Publication Date:
Research Org.:
Savannah River Site (SRS), Aiken, SC (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
933165
Report Number(s):
WSRC-STI-2008-00330
Journal ID: ISSN 0193-4511; SCEHDK; TRN: US200814%%255
DOE Contract Number:  
DE-AC09-96SR18500
Resource Type:
Journal Article
Journal Name:
Science
Additional Journal Information:
Journal Name: Science; Journal ID: ISSN 0193-4511
Country of Publication:
United States
Language:
English
Subject:
08 HYDROGEN; ABSORPTION; CARBON; CATALYSTS; DEHYDROGENATION; DESORPTION; FULLERENES; HYDRIDES; HYDROGEN; NANOSTRUCTURES; NANOTUBES; SIMULATION; SODIUM; STABILITY; SUBSTRATES

Citation Formats

Berseth, P, Ragaiy Zidan, R, and Andrew Harter, A. CARBON NANOMATERIALS AS CATALYSTS FOR HYDROGEN UPTAKE AND RELEASE IN NAALH4. United States: N. p., 2008. Web.
Berseth, P, Ragaiy Zidan, R, & Andrew Harter, A. CARBON NANOMATERIALS AS CATALYSTS FOR HYDROGEN UPTAKE AND RELEASE IN NAALH4. United States.
Berseth, P, Ragaiy Zidan, R, and Andrew Harter, A. 2008. "CARBON NANOMATERIALS AS CATALYSTS FOR HYDROGEN UPTAKE AND RELEASE IN NAALH4". United States. https://www.osti.gov/servlets/purl/933165.
@article{osti_933165,
title = {CARBON NANOMATERIALS AS CATALYSTS FOR HYDROGEN UPTAKE AND RELEASE IN NAALH4},
author = {Berseth, P and Ragaiy Zidan, R and Andrew Harter, A},
abstractNote = {A synergistic approach involving experiment and first-principles theory not only shows that carbon nanostructures can be used as catalysts for hydrogen uptake and release in complex metal hydrides such as sodium alanate, NaAlH{sub 4}, but also provides an unambiguous understanding of how the catalysts work. The stability of NaAlH{sub 4} originates from the charge transfer from Na to the AlH{sub 4} moiety, resulting in an ionic bond between Na{sup +} and AlH{sub 4}{sup -} and a covalent bond between Al and H. Interaction of NaAlH{sub 4} with an electro-negative substrate such as carbon fullerene or nanotube affects the ability of Na to donate its charge to AlH{sub 4}, consequently weakening the Al-H bond and causing hydrogen to desorb at lower temperatures as well as facilitating the absorption of H{sub 2} to reverse the dehydrogenation reaction. Ab initio molecular dynamics simulation further reveals the time evolution of the charge transfer process with hydrogen desorption occurring when the charge transfer is complete.},
doi = {},
url = {https://www.osti.gov/biblio/933165}, journal = {Science},
issn = {0193-4511},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 19 00:00:00 EDT 2008},
month = {Thu Jun 19 00:00:00 EDT 2008}
}