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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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Effective Corrosion-Resistant Single-Atom Alloy Catalyst on HfO 2 -Passivated BiVO 4 Photoanode for Durable (≈800 h) Solar Water Oxidation

Green hydrogen (H 2 ) production from solar water splitting necessitates photoelectrodes with superior photoelectrochemical (PEC) activity and durability. However, surface defects and photocorrosion instability—especially at high potentials—limit PEC performance and stability. Herein, the prototypical bismuth vanadate (BiVO 4 ) photoanode is used to demonstrate a holistic approach to improve photocurrent density and long-term stability. In this approach, high surface-area nanostructuring of BiVO 4 is combined with barium (Ba) doping with semi-crystalline hafnium oxide (HfO 2 ) surface passivation and single-atom nickel platinum (NiPt) catalysts. The introduction of Ba 2+ ions into BiVO 4 increases the concentration of conductive V 4+ ions or the ratio of V 4+ ions to oxygen vacancies, avoiding V 5+ dissolution during water oxidation. The semi-crystalline HfO 2 , which serves as a passivation layer, prevents BiVO 4 photocorrosion by suppressing harmful chemical reactions when holes are transferred to the electrolyte. The synergistic use of isolated single-atom and Ni-Pt coordination improves charge transfer at the photoanode/electrolyte interface, leading to enhanced PEC kinetics and stability. As a result, a photoelectrode is demonstrated with ≈6.5 mA cm -2 at 1.23 V versus a reversible hydrogen electrode (RHE) and continuous operation for 800 h with a negligible degradation rate. This work provides a promising approach to improve photoanodes for PEC H 2 production.

08 HYDROGEN↗

Extension of a new semiempirical method (BFS) and the study of ground state properties of binary alloys

We extend the method of Bozzolo, Ferrante and Smith (BFS) for the study of alloy energetics to include a description of the local environment in specific ordered structures. The concept of bond-diagrams is introduced and applied to fcc binary compounds. A simple example of the parameterization of the bond-diagrams is done with reference to available first-principles calculations of Ni-Pt ordered alloys.

Bozzolo, Guillermo↗

University Research to Support the MPACT 2020 Milestone

University research is a strong focus of the Office of Nuclear Energy within the Department of Energy. This research complements existing work in the various program areas and provides support and training for students entering the field. Four university projects have provided support to the Material Protection Accounting and Controls Technologies (MPACT) 2020 milestone focused on safeguards for electrochemical processing facilities. The University of Tennessee Knoxville has examined data fusion of NDA measurements such as Hybrid K-Edge Densitometry and Cyclic Voltammetry. Oregon State University and Virginia Polytechnic Institute have examined the integration of accountancy data with process monitoring data for safeguards. The Ohio State University and the University of Utah have developed a Ni-Pt SiC Schottky diode capable of high temperature alpha spectroscopy for actinide detection of molten salts. Finally, the University of Colorado has developed a key enabling technology for the use of Microcalorimetry.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Materials Data on Ni3Pt by Materials Project

Ni3Pt is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Ni atoms to form PtNi12 cuboctahedra that share corners with twelve equivalent PtNi12 cuboctahedra, edges with twenty-four equivalent NiNi8Pt4 cuboctahedra, faces with six equivalent PtNi12 cuboctahedra, and faces with twelve equivalent NiNi8Pt4 cuboctahedra. All Pt–Ni bond lengths are 2.58 Å. Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen equivalent NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗

Materials Data on NiPt by Materials Project

PtNi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2- is bonded to four equivalent Pt2- and eight equivalent Ni2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtNi8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.64 Å. Ni2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗

Materials Data on NiPt3 by Materials Project

Pt3Ni is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Ni2+ atoms to form PtNi4Pt8 cuboctahedra that share corners with twelve equivalent PtNi4Pt8 cuboctahedra, edges with eight equivalent NiPt12 cuboctahedra, edges with sixteen equivalent PtNi4Pt8 cuboctahedra, faces with four equivalent NiPt12 cuboctahedra, and faces with fourteen equivalent PtNi4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.74 Å. All Pt–Ni bond lengths are 2.74 Å. Ni2+ is bonded to twelve equivalent Pt+0.67- atoms to form NiPt12 cuboctahedra that share corners with twelve equivalent NiPt12 cuboctahedra, edges with twenty-four equivalent PtNi4Pt8 cuboctahedra, faces with six equivalent NiPt12 cuboctahedra, and faces with twelve equivalent PtNi4Pt8 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on NiPt by Materials Project

PtNi crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing PtNi6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. All Pt–Ni bond lengths are 2.63 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Ni2+ atoms to form distorted PtNi6Pt10 cuboctahedra that share corners with twelve PtNi6Pt6 cuboctahedra, edges with sixteen PtNi6Pt6 cuboctahedra, and faces with sixteen equivalent PtNi6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.72–5.44 Å. All Pt–Ni bond lengths are 2.63 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Ni–Pt bond lengths are 2.63 Å. In the third Ni2+ site, Ni2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ni3Pt by Materials Project

Ni3Pt is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with four equivalent PtNi12 cuboctahedra, corners with eight equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. There are eight shorter (2.57 Å) and four longer (2.58 Å) Pt–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve equivalent NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. There are four shorter (2.57 Å) and four longer (2.58 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with four equivalent NiNi8Pt4 cuboctahedra, corners with eight equivalent PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with six equivalent PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗