Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 40, Issue 15, Pages 5319-5325Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2015.01.112
Keywords
Magnesium hydride; Dopants; Cobalt; Nichel; DFT calculations
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Funding
- National Authority for Scientific Research, Bucharest, Romania [84 CpI/13.09.2007]
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We present the results of our DFT-based investigations on the effects of the substitution of magnesium with cobalt and nickel in the magnesium hydride on the bulk properties and on the hydrogen adsorption and desorption on the MgH2(001) surface. We present the energetic aspects of these interactions. Our calculations point to the merit of the cobalt and nickel dopants in the magnesium hydride destabilization, which facilitates the hydrogen release. Copyright (C) 2015, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
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