Search NASA⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 1317250

Materials Data on H6C6NO by Materials Project

View original source ↗Read source document ↗Export metadata ↓

Abstract

C6H4NHOH crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one formic acid molecule, one trimethylamine molecule, and one C8NH5 cluster. In the C8NH5 cluster, there are eight inequivalent C+0.17- sites. In the first C+0.17- site, C+0.17- is bonded in a trigonal planar geometry to three C+0.17- atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the second C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the third C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to one C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the fourth C+0.17- site, C+0.17- is bonded in a distorted single-bond geometry to one C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the fifth C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–H bond length is 1.09 Å. In the sixth C+0.17- site, C+0.17- is bonded in a distorted trigonal planar geometry to two C+0.17- and one H1+ atom. The C–C bond length is 1.38 Å. The C–H bond length is 1.09 Å. In the seventh C+0.17- site, C+0.17- is bonded in a bent 120 degrees geometry to two C+0.17- atoms. The C–C bond length is 1.43 Å. In the eighth C+0.17- site, C+0.17- is bonded in a linear geometry to one C+0.17- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a single-bond geometry to one C+0.17- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.17- atom.

Explore related subjects

36 MATERIALS SCIENCEC-H-N-Ocrystal structureH6C6NO

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

2020-05-29. Materials Data on H6C6NO by Materials Project. https://doi.org/10.17188/1317250

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

DOE OSTI2026

Cyclic moisture reactivation of calcium sorbents for long duration thermochemical energy storage

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↗