Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 39, Issue 16, Pages 8744-8748Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2013.12.039
Keywords
Iron; Nickel; Hydrogen; Vacancy; DFT; Modeling study
Categories
Funding
- MINCyT-CONACyT Scientific-Technological Cooperation Program [MX/09/11]
- CONICET [PIP 0103]
- UTN [PGI 25/B029]
- UNS [PGI 24/ZFO3]
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Calculations using the SIESTA code have been performed to study the location of one and two hydrogens in a vacancy zone of a Fe50Ni50 cell. H debilitates the original metal metal bonds by forming strong interactions with the metallic matrix. The Fe-H interaction is stronger than the Ni-H interaction. The H-metal exchange contributes to this process. After first H atom adsorption, the strength of the nearest Fe-Fe, Fe-Ni and Ni-Ni bonds decreases to about 89%, 15% and 1%, respectively. Then, the Fe-Fe bond is the most affected. The adsorption of an additional H atom modified the metal-metal strength in a lesser percent. Then, no additional decohesion is observed in the metallic bonds when two H atoms are present but in this case more metallic bonds are affected. The H-H interaction is small; an H-2 molecule is not formed in the vacancy zone of the Fe50Ni50 cell. Copyright (C) 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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