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DOE OSTI · 1730718

Materials Data on K2Fe2Co2C12N12O by Materials Project

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Abstract

K2O(Fe)2(Co(CN)6)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two iron molecules, one potassium monoxide molecule, and two Co(CN)6 clusters. In each Co(CN)6 cluster, Co2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Co–N bond distances ranging from 2.09–2.15 Å. There are six inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the sixth C+2.17+ site, C+2.17+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Co2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Co2+ and one C+2.17+ atom.

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36 MATERIALS SCIENCEC-Co-Fe-K-N-Ocrystal structureK2Fe2Co2C12N12O

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2020-05-01. Materials Data on K2Fe2Co2C12N12O by Materials Project. https://doi.org/10.17188/1730718

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The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

36 MATERIALS SCIENCE↗