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DOE OSTI · 1279651

Materials Data on ZnFeC5N6O by Materials Project

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Abstract

(FeZnC5N6)2O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three ac1l9mop molecules and one FeZnC5N6 framework. In the FeZnC5N6 framework, Fe2+ is bonded in a distorted single-bond geometry to four C+3.20+ and one N3- atom. There are a spread of Fe–C bond distances ranging from 1.90–1.93 Å. The Fe–N bond length is 1.52 Å. Zn2+ is bonded in a square pyramidal geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 1.99–2.10 Å. There are five inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.16 Å. In the second C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.16 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.16 Å. In the fifth C+3.20+ site, C+3.20+ 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 linear geometry to one Zn2+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a single-bond geometry to one Fe2+ atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom. In the sixth N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+3.20+ atom.

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36 MATERIALS SCIENCEC-Fe-N-O-Zncrystal structureZnFeC5N6O

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2020-04-30. Materials Data on ZnFeC5N6O by Materials Project. https://doi.org/10.17188/1279651

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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↗