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

Abstract

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, first-principles calculations have been applied to investigate the structural, mechanical, electronic and thermodynamic properties of FeAl2O4. The temperature and pressure-dependent thermal expansion coefficient and Grüneisen 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.