Hydrogen storage in TiZrNbFeNi high entropy alloys, designed by thermodynamic calculations

Ricardo Floriano, Guilherme Zepon, Kaveh Edalati, Gabriel L.B.G. Fontana, Abbas Mohammadi, Zhongliang Ma, Hai Wen Li, Rodrigo J. Contieri

Research output: Contribution to journalArticlepeer-review

51 Citations (Scopus)


The hydrogen storage properties of the novel equiatomic TiZrNbFeNi and non-equiatomic Ti20Zr20Nb5Fe40Ni15 high entropy alloys (HEAs) were studied. These alloys were designed with the aid of thermodynamic calculations using the CALPHAD method due to their tendency to form single C14 Laves phase, a phase desirable for room-temperature hydrogen storage. The alloys, which were synthesized by arc melting, showed a dominant presence of C14 Laves phases with the (Zr, Ti)1(Fe, Ni, Nb, Ti)2 constitution and small amounts of cubic phases (<1.4 wt%), in good agreement with the thermodynamic predictions. Hydrogen storage properties, examined at room temperature without any activation procedure, revealed that a maximum hydrogen storage capacity was reached for the equiatomic alloy in comparison to the non-equiatomic alloy (1.64 wt% vs 1.38 wt%) in the first cycle; however, the non-equiatomic alloy presented superior reversibility of 1.14 wt% of hydrogen. Such differences on reversibility and capacity among the two alloys were discussed based on the chemical fluctuations of hydride-forming and non-hydride-forming elements, the volume per unit cell of the C14 Laves phases and the distribution of valence electrons.

Original languageEnglish
Pages (from-to)33759-33770
Number of pages12
JournalInternational Journal of Hydrogen Energy
Issue number58
Publication statusAccepted/In press - 2020

All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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