Abstract
This article describes how to calculate the solubility gap of a complex material containing two types of substitution sites, and including configurational, magnetic and vibrational entropy contributions, from first principles.
Highlights
Reversible redox reactions of transition metal (TM) oxides are a promising route to high-density thermochemical solar energy storage at the high operating temperatures of next-generation concentrated solar power plants [1]
Of the candidate metal oxides that have already been considered for thermochemical energy storage, the Co3O4/CoO redox pair stands out for superior energy storage density, reaction kinetics, and cycling stability while the Mn2O3/Mn3O4 pair is not hindered by the cost and toxicity issues of the Co compound, but suffers from slow oxidation kinetics and poor reversibility
When considering SSidteiralling per site, the expression is independent of Ntot and we show in the Supplemental Material (SM) (Sec. 3) that, when increasing Ntot in Eq (8), this tends towards the value obtained with Eq (9)
Summary
Reversible redox reactions of transition metal (TM) oxides are a promising route to high-density thermochemical solar energy storage at the high operating temperatures of next-generation concentrated solar power plants [1]. The ground-state crystal structure of the pure end members of the (CoxMn1−x )3O4 solid solution are cubic spinel in the case of Co3O4 and a tetragonally distorted spinel for Mn3O4, where in each case transition metal (TM) ions occupy either tetrahedral (td) or octahedral (oh) lattice sites. [4] contain the ground state total energies of relaxed 56-atom (8 formula unit) supercells This T = 0 K data shows a composition-dependent transition from a cubic to tetragonal ground-state structure with increasing Mn content, in good agreement with experimental measurements [18,20]. We go on to describe how this data can be used to build a model to predict the SG for (CoxMn1−x )3O4
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
