4.7 Article

Hydrogen storage properties of Mg98.5Gd1Zn0.5 and Mg98.5Gd0.5Y0.5Zn0.5 alloys containing LPSO phases

期刊

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 46, 期 65, 页码 32949-32961

出版社

PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2021.07.140

关键词

Magnesium alloys; Hydrogen storage performance; LPSO phases; In-situ catalysts; Pinning effect; First-principles calculations

资金

  1. National Natural Science Foundation of China [51874049, 51904036]
  2. Science Research Project of Hunan Province Office of Education [20A024]
  3. Hunan Provincial Key Laboratory of Materials Protection for Electric Power and Transportation [2019CL03]

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Experimental and first-principles calculations were used to investigate the hydrogen storage performance and catalytic mechanisms of as-cast Mg-rich alloys, revealing that nano-hydrides act as in-situ catalysts and inhibit grain growth during hydrogenation and dehydrogenation. The two alloys show similar hydrogen absorption kinetics, but Mg98.5Gd1Zn0.5 exhibits superior hydrogen desorption kinetics compared to Mg98.5Gd0.5Y0.5Zn0.5 due to different catalytic effects of GdH2 and YH2 hydrides.
In this work, the as-cast Mg-rich Mg98.5Gd1Zn0.5 and Mg98.5Gd0.5Y0.5Zn0.5 alloys are prepared by the semi-continuous casting method, and their hydrogen storage performance and catalytic mechanisms are investigated by experimental and first-principles calculations approaches. The results show that the LPSO phases decompose and in-situ form the RE(Gd/Y)H-x(x =2,H-3) nano-hydrides upon hydrogenation. These nano-hydrides not only serve as the in-situ catalysts to promote the hydrogen ab/desorption of Mg matrix, but also present the pinning effect to inhibit the growth of Mg/MgH2 grains during hydrogenation and dehydrogenation. Comparatively, the two alloys exhibit the similar hydrogen absorption kinetics, while the hydrogen desorption kinetics of Mg98.5Gd1Zn0.5 is superior to that of Mg98.5Gd0.5Y0.5Zn0.5. The first-principles calculations reveal that the GdH2 and YH2 hydrides exhibit different catalytic effects on weakening the bond strength of H-H within H-2 and Mg-H within MgH2, which interprets well the differences in the hydrogen ab/desorption kinetics between Mg98.5Gd1Zn0.5 and Mg98.5Gd0.5Y0.5Zn0.5 alloys. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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