Enhanced thermodynamic properties of ZrNiH3 by substitution with transition metals (V, Ti, Fe, Mn and Cr)

• Published in: International journal of hydrogen energy 2020-09, Vol.45 (46), p.25002-25012
• Main Authors: Rkhis, M., Alaoui-Belghiti, A., Laasri, S., Touhtouh, S., Hajjaji, A., Hlil, E.K., Bououdina, M., Zaidat, K., Obbade, S.
• Format: Article
• Language: English
• Subjects: Ab initio calculations; Chemical Sciences; Hydrogen storage; Material chemistry; Thermodynamic properties; Transition metal; ZrNiH3
• ISSN: 0360-3199; 1879-3487
• DOI: 10.1016/j.ijhydene.2020.06.213

First-principles calculations based on Plane-Wave Self-Consistent Field (PWSCF) method, implemented in quantum espresso program, have been performed on ZrNiH3 substituted with transition metals (V, Ti, Fe, Mn, and Cr). The study aims to investigate the heat of formation in terms of material stability and desorption temperature. It is found that the substitution by transition metals, results in a significant enhancement in the thermodynamic properties accompanied by an increase of the volumetric and gravimetric hydrogen storage capacities. In addition, the obtained values of heat of formation and desorption temperature corroborate with that required by the U.S. Department of Energy (DOE) for stability and volumetric capacity criteria. Moreover, Mn and Fe elements are found to present the lowest substituting content (34%) to obtain optimum hydrogen storage characteristics (enthalpy of formation of - 40 kJ/mol.H2, decomposition temperature of 300 K and volumetric capacity of 134 g.H2/l), without affecting the electronic structure and the metallic character of ZrNiH3. •The pure ZrNiH3 presents high stability and decomposition temperature.•The stability reduces when ZrNiH3 is substituted with transition metals.•The electronic structure reveals the metallic character of Zr1-xTMxNiH3 hydrides.