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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthesis of model sodium sulfide films

We report the direct deposition of model sodium sulfide films by RF magnetron sputtering from Na 2 S and Na 2 S 2 deposition targets. Analytical characterization and electrochemical cycling indicate that the deposited films are amorphous with stoichiometries that correspond to Na 2 S 3 and Na 2 S 2 formed from the Na 2 S and Na 2 S 2 targets, respectively. We propose that the loss of Na in the case of the Na 2 S target is due to preferential sputtering of Na resulting from the higher energy required to break the Na–S bonds in Na 2 S. Here, the development of thin film sodium sulfides opens a new route to understanding their fundamental properties, such as Na + transport, conductivity, and reactivity.

preferential sputtering↗
DOE OSTI2023

Intermetallics Based on Sodium Chalcogenides Promote Stable Electrodeposition–Electrodissolution of Sodium Metal Anodes

Sodiophilic micro-composite films of sodium-chalcogenide intermetallics (Na 2 Te and Na 2 S) and Cu particles are fabricated onto commercial copper foam current collectors (Na 2 Te@CF and Na 2 S@CF). For the first time a controllable capacity thermal infusion process is demonstrated. Enhanced wetting by the metal electrodeposition leads to state-of-the-art electrochemical performance. For example, Na 2 Te@CF-based half-cells demonstrate stable cycling at 6 mA cm -2 and 6 mAh cm -2 , corresponding to 54 µm of Na electrodeposited/electrodissolved by geometric area. Sodium metal batteries with Na 3 V 2 (PO 4 ) 3 cathodes are stable at 30C (7 mA cm -2 ) and for 10 000 cycles at 5C and 10C. Cross-sectional cryogenic focused ion beam (cryo-FIB) microscopy details deposited and remnant dissolved microstructures. Sodium metal electrodeposition onto Na 2 Te@CF is dense, smooth, and free of dendrites or pores. On unmodified copper foam, sodium grows in a filament-like manner, not requiring cycling to achieve this geometry. Substrate–metal interaction critically affects the metal–electrolyte interface, namely the thickness and morphology of the solid electrolyte interphase. Density functional theory and mesoscale simulations provide insight into support-adatom energetics, nucleation response, and early-stage morphological evolution. On Na 2 Te sodium atomic dispersion is thermodynamically more stable than isolated clusters, leading to conformal adatom coverage of the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Effect of MgSO 4 addition on alkali sulphates induced hot corrosion of a β-NiAl coating

The effect of MgSO 4 addition on alkali sulphates induced hot corrosion of a β-NiAl coating was studied by performing a series of tests with deposits of Na 2 SO 4 , Na 2 SO 4 -20 %K 2 SO 4 and Na 2 SO 4 -12 %K 2 SO 4 -35 %MgSO 4 (mol.% for all) at 700 °C in air with addition of SO 2 . For elucidating the observed corrosion phenomena, various salt-oxide/NiAl powder mixtures were exposed to the same hot corrosion test conditions. Two pseudo-binary phase diagrams of the Na, K, Mg-sulphate systems were calculated using an in-house developed thermodynamic database. Addition of MgSO 4 to Na 2 SO 4 -20 %K 2 SO 4 deposit salt inhibited the hot corrosion attack during 24 h exposure, which is related to consumption of aggressive K 2 SO 4 by the formation of solid K 2 Mg 2 (SO 4 ) 3 . However, extending the exposure with Na 2 SO 4 -12 %K 2 SO 4 -35 %MgSO 4 deposit to 100 h resulted in severe corrosion attack. The latter observation is explained by a reaction between K 2 Mg 2 (SO 4 ) 3 and NiAl causing formation of a Mg, Ni and Al containing spinel accompanied by release of the aggressive K 2 SO 4 into the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Na(NbS2)2 by Materials Project

Na(NbS2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbS2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (2.82 Å) and three longer (2.83 Å) Na–S bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are three shorter (2.49 Å) and three longer (2.53 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of corner, edge, and face-sharing SNa3Nb3 octahedra. In the second S2- site, S2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted corner, edge, and face-sharing SNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(NbSe2)2 by Materials Project

Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.96 Å) and three longer (2.97 Å) Na–Se bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 octahedra. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(VSe2)2 by Materials Project

Na(VSe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Na(VSe2)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.99 Å) and three longer (3.00 Å) Na–Se bond lengths. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.59 Å) V–Se bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six Se2- atoms to form edge-sharing VSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.59 Å) V–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of face, edge, and corner-sharing SeNa3V3 octahedra. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted face, edge, and corner-sharing SeNa3V3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 41°. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SnAs)2 by Materials Project

Na(SnAs)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Na(SnAs)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent As3- atoms to form edge-sharing NaAs6 octahedra. All Na–As bond lengths are 3.14 Å. Sn+2.50+ is bonded in a distorted T-shaped geometry to three equivalent As3- atoms. All Sn–As bond lengths are 2.72 Å. As3- is bonded to three equivalent Na1+ and three equivalent Sn+2.50+ atoms to form a mixture of corner and edge-sharing AsNa3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(AsO2)2 by Materials Project

Na(AsO2)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na(AsO2)2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.65 Å. There are four inequivalent As+3.50+ sites. In the first As+3.50+ site, As+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.93 Å. In the second As+3.50+ site, As+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.91 Å. In the third As+3.50+ site, As+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the fourth As+3.50+ site, As+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one As+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one As+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two As+3.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one As+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two As+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one As+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Oxygen carrying materials with surface modification for redox-based catalysis and methods of making and uses thereof

Redox catalysts having surface medication, methods of making redox catalysts with surface modification, and uses of the surface modified redox catalysts are provided. In some aspects, the redox catalysts include a core oxygen carrier region such as CaMnO 3 , BaMnO 3−δ , SrMnO 3−δ , Mn 2 SiO 4 , Mn 2 MgO 4−δ , La 0.8 Sr 0.2 O 3−δ , La 0.8 Sr 0.2 FeO 3−δ , Ca 9 Ti 0.1 Mn 0.9 O 3−δ , Pr 6 O 11−δ , manganese ore, or a combination thereof; and an outer shell having an average thickness of about 1-100 monolayers surrounding the outer surface of the core region. The outer shell can include, for example a salt selected such as Li 2 WO 4 , Na 2 WO 4 , K 2 WO 4 , SrWO 4 , Li 2 MoO 4 , Na 2 MoO 4 , K 2 MoO 4 , CsMoO 4 , Li 2 CO 3 , Na 2 CO 3 , K 2 CO 3 , or a combination thereof.

Li, Fanxing↗
DOE OSTI2020

Materials Data on Na(SiO4)2 by Materials Project

Na(SiO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.78 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a linear geometry to two equivalent Na atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SeO3)2 by Materials Project

Na(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–2.49 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.82 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Se atoms. In the third O site, O is bonded in a linear geometry to one Na and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Se atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SO3)2 by Materials Project

Na(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.43 Å. S is bonded in a trigonal planar geometry to three O atoms. All S–O bond lengths are 1.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SeO3)2 by Materials Project

Na(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Nb3S4)2 by Materials Project

Na(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.17 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Nb3Se4)2 by Materials Project

Na(Nb3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.28 Å. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(V3S4)2 by Materials Project

Na(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.03 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Ti3Se4)2 by Materials Project

Na(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.31 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(VS2)2 by Materials Project

Na(VS2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.86–2.93 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.34–2.48 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.32–2.48 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+ and three V+3.50+ atoms to form a mixture of distorted edge and corner-sharing SNa2V3 trigonal bipyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three V+3.50+ atoms.

36 MATERIALS SCIENCE↗