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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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9 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Intermetallic Single-Atom Alloy In–Pd Bimetallene for Neutral Electrosynthesis of Ammonia from Nitrate

Harvesting recyclable ammonia (NH 3 ) from the electrocatalytic reduction of nitrate (NO 3 RR) offers a sustainable strategy to close the ecological nitrogen cycle from nitration contamination in an energy-efficient and environmentally friendly manner. The emerging intermetallic single-atom alloys (ISAAs) are recognized to achieve the highest site density of single atoms by isolating contiguous metalatoms into single sites stabilized by another metal within the intermetallic structure, which holds promise to couple the catalytic benefits from intermetallic nanocrystals and single-atom catalysts for promoting NO 3 RR. Herein, ISAA In-Pd bimetallene, in which the Pd single atoms are isolated by surrounding In atoms, is reported to boost neutral NO 3 RR with a NH 3 Faradaic efficiency(FE) of 87.2%, a yield rate of 28.06 mg h -1 mg Pd -1 , and an exceptional electrocatalytic stability with increased activity/selectivity over 100 h and 20 cycles. The ISAA structure induces substantially diminished overlap of Pdd-orbitals and narrowed p-d hybridization of In-p and Pd-d states around the Fermi level, resulting in a stronger NO 3 - adsorption and a depressed energy barrier of the potential-determining step for NO 3 RR. Finally, further integrating the NO 3 RR catalyst into a Zn-NO 3 - flow battery as the cathode delivers a power density of 12.64 mW cm -2 and a FE of 93.4% for NH 3 production.

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

Materials Data on InPd by Materials Project

PdIn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.87 Å. In is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Pd5 by Materials Project

In3Pd5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six In atoms. There are a spread of Pd–In bond distances ranging from 2.75–3.04 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.86 Å. In the third Pd site, Pd is bonded to six In atoms to form a mixture of distorted corner and edge-sharing PdIn6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.89 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to ten Pd atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd2 by Materials Project

InPd2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Pd and five equivalent In atoms. There are a spread of Pd–Pd bond distances ranging from 2.91–3.00 Å. There are a spread of Pd–In bond distances ranging from 2.74–2.98 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to seven Pd and five equivalent In atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–In bond distances ranging from 2.78–2.95 Å. In is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen equivalent PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.86 Å. All Pd–In bond lengths are 2.86 Å. In is bonded to twelve equivalent Pd atoms to form InPd12 cuboctahedra that share corners with twelve equivalent InPd12 cuboctahedra, edges with twenty-four equivalent PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve equivalent PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is Uranium Silicide structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–In bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.89 Å. All Pd–In bond lengths are 2.85 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with twelve equivalent InPd12 cuboctahedra, edges with twenty-four PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Pd2 by Materials Project

Pd2In3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second In site, In is bonded in a 5-coordinate geometry to five equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In7Pd3 by Materials Project

In7Pd3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pd is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.82 Å) and four longer (2.84 Å) Pd–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Pd atoms. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InPd3 by Materials Project

Pd3In is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to eight equivalent Pd and four equivalent In atoms to form PdIn4Pd8 cuboctahedra that share corners with four equivalent PdIn4Pd8 cuboctahedra, corners with eight equivalent InPd12 cuboctahedra, edges with twenty-four PdIn4Pd8 cuboctahedra, faces with six equivalent InPd12 cuboctahedra, and faces with twelve PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.82 Å. All Pd–In bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to eight Pd and four equivalent In atoms to form distorted PdIn4Pd8 cuboctahedra that share corners with twelve equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–In bond lengths are 2.82 Å. In is bonded to twelve Pd atoms to form InPd12 cuboctahedra that share corners with four equivalent InPd12 cuboctahedra, corners with eight equivalent PdIn4Pd8 cuboctahedra, edges with eight equivalent InPd12 cuboctahedra, edges with sixteen equivalent PdIn4Pd8 cuboctahedra, faces with four equivalent InPd12 cuboctahedra, and faces with fourteen PdIn4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗