Thermodynamic properties of hercynite (FeAl2O4) for thermochemical water splitting applications: A first-principles approach

FeAl2O4 is considered as a potential material to produce solar thermochemical hydrogen. However, its temperature and pressure dependant thermodynamic properties have not yet been well explored. In this work, firstprinciples calculations have been applied to investigate the structural, mechanical, electronic and thermodynamic properties of FeAl2O4. The temperature and pressure-dependent thermal expansion coefficient and Gr & uuml;neisen parameter have been calculated, leading to the calculation of molar heat capacity, cp = 5.50907 + 0.39378 T-202345.44153 T-2-94039T2 at 0 GPa. Change in Gibb's energy can be calculated at a given temperature and pressure during the reduction and oxidation cycle to computationally assess the suitability of FeAl2O4, as a catalyst for thermochemical water splitting. This approach may be further extended using suitable substitution and subsequent compositional variation of Fe and Al atoms, to explore more efficient catalyst.