[asa] Nanotechnology Application for Hydrogen Storage in Fuel Cells

One of the major problems for Hydrogen fuel cells is storage. Here's a
"first principles" application of nanotechnology to help solve this problem.

Published On Line 6/11/2008
http://www.pnas.org/cgi/content/abstract/0711743105v1

Role of catalysts in dehydrogenation of MgH2 nanoclusters

Peter Larsson*, C. Moysés Araújo*, J. Andreas Larsson, Puru Jena, and Rajeev
Ahuja*,

*Condensed Matter Theory Group, Physics Department, Uppsala University, Box
530, S-751 20 Uppsala, Sweden; Tyndall National Institute, University
College Cork, Lee Maltings, Prospect Row, Cork, Ireland; and Department of
Physics, Virginia Commonwealth University, Richmond, VA 23284-2000

Edited by Ho-kwang Mao, Carnegie Institution of Washington, Washington, DC,
and approved April 7, 2008 (received for review December 13, 2007)

Abstract

A fundamental understanding of the role of catalysts in dehydrogenation of
MgH2 nanoclusters is provided by carrying out first-principles calculations
based on density functional theory. It is shown that the transition metal
atoms Ti, V, Fe, and Ni not only lower desorption energies significantly but
also continue to attract at least four hydrogen atoms even when the total
hydrogen content of the cluster decreases. In particular, Fe is found to
migrate from the surface sites to the interior sites during the
dehydrogenation process, releasing more hydrogen as it diffuses. This
diffusion mechanism may account for the fact that a small amount of
catalysts is sufficient to improve the kinetics of MgH2, which is essential
for the use of this material for hydrogen storage in fuel-cell applications.

To unsubscribe, send a message to majordomo@calvin.edu with
"unsubscribe asa" (no quotes) as the body of the message.
Received on Mon Jun 16 12:24:05 2008