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Tailoring the equilibrium hydrogen pressure of TiFe via vanadium substitution

Authors
Jung, Jee YunLee, Young-SuSuh, Jin-YooHuh, Joo-YoulCho, Young Whan
Issue Date
15-2월-2021
Publisher
ELSEVIER SCIENCE SA
Keywords
Hydrogen absorbing materials; Metals and alloys; Thermodynamic properties; Computer simulations
Citation
JOURNAL OF ALLOYS AND COMPOUNDS, v.854
Indexed
SCIE
SCOPUS
Journal Title
JOURNAL OF ALLOYS AND COMPOUNDS
Volume
854
URI
https://scholar.korea.ac.kr/handle/2021.sw.korea/49568
DOI
10.1016/j.jallcom.2020.157263
ISSN
0925-8388
Abstract
We present that the equilibrium hydrogen pressure of titanium iron (TiFe) alloy, a room-temperature hydrogen storage material, can be tailored via vanadium alloying. While many 3d transition metal alloying elements (e.g., Mn, Cr, Co, and Ni) typically replace the Fe sublattice in TiFe, vanadium can replace both the Ti and Fe sublattices. Density functional theory calculation predicts that the substitution of Ti with V yields a unique effect: the equilibrium pressures of TiFe/TiFeH (P-1) and TiFeH/TiFeH2 (P-2) are closer, resulting in a decreased P-2/P-1 ratio. Experimental pressure-composition isotherms confirm this theoretical prediction. The lower P-2/P-1 is beneficial because the two-step TiFe hydrogenation reactions can be contained within a narrow pressure range. In contrast, the substitution of V for Fe lowers both P-1 and P-2, but lowers P-1 more, resulting in a higher P-2/P(1 )ratio. The contrasting effects contingent on the substitution site is a crucial factor in alloy design. It highlights the significance of vanadium as a versatile alloying element that modifies the hydrogen storage property of TiFe. (C) 2020 Elsevier B.V. All rights reserved.
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공과대학 (신소재공학부)
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