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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(CO3)2 by Materials Project

Y(CO3)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.46 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.25 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Y and one C atom. In the second O site, O is bonded in a distorted T-shaped geometry to two Y and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to two Y and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a single-bond geometry to one Y atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Y and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KY(CO3)2 by Materials Project

KY(CO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.24 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Y3+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH2(CO3)2 by Materials Project

YH2(CO3)2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.50+ site, C+3.50+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C+3.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two equivalent H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Engineering CoO x ‑Based Self-Supported Anodes for Pure-Water-Fed Anion-Exchange-Membrane Electrolysis

Commercial membrane electrolyzers rely on acidic fluorocarbon membranes and ionomers, requiring the use of expensive IrO x -based oxygen-evolution catalysts. Anion-exchange-membrane water electrolyzers (AEMWEs) operate in an alkaline environment, enabling the use of non-precious-metal catalysts. Here, we study and engineer CoO x -based catalyst-coated anodes deposited via hydrothermal synthesis directly onto porous transport layers both with and without thermal annealing. The self-supported, nanoneedle-structured Co3O4 anode, formed by annealing the as-synthesized cobalt carbonate hydroxide, Co­(CO3) x (OH) y , outperforms the baseline Co3O4 nanoparticle ink-based anode in pure-water-fed AEMWE due to the improved catalyst-layer continuity and thus number of electroactive Co species. The as-synthesized and unannealed Co­(CO3) x (OH) y , however, appears to undergo substantial conversion to a more-active CoO x (OH) y phase predominantly at the surface, with nominal Co3+ present and higher electrical conductivity, lowering the cell voltage to ∼200 mV at 1.0 A·cm–2 in pure-water-fed AEMWE compared to the conventional Co3O4 nanoparticle anodes. We analyze the differences in electrode electrochemical response between pure-water and KOH feed modes, finding distinct activation and degradation modes. The Co­(CO3) x (OH) y anode shows significant activation and slower degradation linked to the conversion to oxyhydroxide. We propose catalyst layer designs that promote both hydroxide and electron transport, alongside interfacial engineering strategies to obtain high performance while mitigating anode degradation.

anion-exchange-membrane water electrolysis↗
DOE OSTI2020

Materials Data on Ba6Y2Co4O15 by Materials Project

Ba6Y2Co4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.20 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.35 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 5–34°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the second O2- site, O2- is bonded to four Ba2+, one Y3+, and one Co3+ atom to form distorted corner-sharing OBa4YCo octahedra. The corner-sharing octahedra tilt angles range from 54–63°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Y3+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Y3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Y2Co4O11 by Materials Project

Ba2Y2Co4O11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.07 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.48–2.67 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.88–2.15 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co3+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3YC2(O3F)2 by Materials Project

Na3Y(CO3)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Na–O bond lengths. Both Na–F bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. There are one shorter (2.37 Å) and one longer (2.44 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.40 Å) and two longer (2.82 Å) Na–O bond lengths. Both Na–F bond lengths are 2.49 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. There are one shorter (2.27 Å) and one longer (2.36 Å) Na–F bond lengths. Y3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.62 Å. There are one shorter (2.18 Å) and one longer (2.20 Å) Y–F bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Y3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra. In the second F1- site, F1- is bonded to three Na1+ and one Y3+ atom to form distorted corner-sharing FNa3Y tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Intrinsically Conductive {pi}‑d Conjugated Layers with Co–N4 Active Sites for Efficient Nitrate Electrocatalysis and Zinc-Nitrate Batteries

Electrochemical synthesis of ammonia from nitrate has been extensively investigated as a potential alternative to the energy-intensive Haber-Bosch process. This approach not only operates under ambient conditions but also simultaneously removes nitrate contaminants while producing ammonia as a value-added product. However, the ongoing quest lies in designing an efficient electrocatalyst that achieves a high ammonia yield rate, high selectivity, and long-term stability. Herein, we report the outstanding performance of a Co–N4 coordinated π-d layered Co3(HITP)2 (HITP = 2,3,6,7,10,11-hexaiminotriphenylene) in nitrate electrocatalysis. The unique combination of abundant Co–N4 active sites and superior electrical conductivity enables significant electrocatalytic activity, delivering a maximum ammonia yield rate of 56.8 mg cm–2 h–1 at −0.8 V vs RHE and a Faradaic efficiency of ∼91% at −0.4 V vs RHE. Mechanistic analysis reveals that alkaline conditions accelerate water dissociation to generate adsorbed hydrogen intermediates (H*), which are utilized by Co–N4 sites to drive the stepwise hydrogenation of nitrate to ammonia while suppressing competing hydrogen evolution reaction (HER) pathways. Furthermore, integration of this catalyst into a zinc-nitrate battery resulted in a maximum power density of 5.3 mW cm–2 and an open-circuit potential of ∼1.45 V. These results highlight the potential of π-d conjugated Co–N4 materials as an efficient catalyst for both environmental remediation and energy conversion.

Namvar, shahrirar↗