BROWSE

Related Researcher

Author's Photo

Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

ITEM VIEW & DOWNLOAD

The adsorption of hydrogen on B2TiFe surfaces

Cited 27 times inthomson ciCited 29 times inthomson ci
Title
The adsorption of hydrogen on B2TiFe surfaces
Other Titles
The adsorption of hydrogen on B2TiFe surfaces
Author
Lee, GeunsikKim, J.S.Koo, Y.M.Kulkova, S.E.
Keywords
ELECTRONIC-STRUCTURE; MAGNETIC-PROPERTIES; METAL-SURFACES; ALL-ELECTRON; IRON; REACTIVITY; NIAL(110); HYDRIDE; OXYGEN; FILMS
Issue Date
2002-04
Publisher
PERGAMON-ELSEVIER SCIENCE LTD
Citation
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, v.27, no.4, pp.403 - 412
Abstract
We investigate the interaction of hydrogen with the B2 TiFe (001)and (110) surfaces using the full-potential linearized augmented plane wave (FLAPW) method, The changes in the electronic structures in the different B2 TiFe surfaces in comparison with the bulk ground state are analyzed, Ferromagnetic order is found in the Fe-terminated (001) surface with the magnetic moment 2.27mu(B),3, which quickly diminishes inside the film. The absorption of hydrogen onto the Fe/TiFe (001) surface results in a decrease in the magnetic moment. For the fully relaxed surfaces interacting with hydrogen, the driving bonding mechanisms for different adsorption sites are discussed. A microscopic explanation of the local surface reactivity is given. It is found that the hydrogen atoms form stronger chemical bonds with the iron atoms than with the titanium atoms in the B2 TiFe surfaces. (C) 2002 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved
URI
Go to Link
DOI
10.1016/S0360-3199(01)00139-2
ISSN
0360-3199
Appears in Collections:
PHY_Journal Papers
Files in This Item:
1-s2.0-S0360319901001392-main.pdf Download

find_unist can give you direct access to the published full text of this article. (UNISTARs only)

Show full item record

qrcode

  • mendeley

    citeulike

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

MENU