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DOE OSTI · 1277421

Materials Data on P2H6C5N2Cl4O by Materials Project

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Abstract

C5P2N2H6OCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3-dimethyl-1,3-(tetrachloro-1,3-diphosphetane-1,3-diyl)urea molecules. there are five inequivalent C+0.80- sites. In the first C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the third C+0.80- site, C+0.80- is bonded to two P5+ and two Cl1- atoms to form edge-sharing CP2Cl2 tetrahedra. Both C–P bond lengths are 1.92 Å. There is one shorter (1.76 Å) and one longer (1.78 Å) C–Cl bond length. In the fourth C+0.80- site, C+0.80- is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.40 Å. The C–O bond length is 1.24 Å. In the fifth C+0.80- site, C+0.80- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. In the second P5+ site, P5+ is bonded in a 3-coordinate geometry to two C+0.80- and one N3- atom. The P–N bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+0.80- and one P5+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.80- atom. O2- is bonded in a single-bond geometry to one C+0.80- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C+0.80- atom.

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36 MATERIALS SCIENCEC-Cl-H-N-O-Pcrystal structureP2H6C5N2Cl4O

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2020-04-29. Materials Data on P2H6C5N2Cl4O by Materials Project. https://doi.org/10.17188/1277421

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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↗