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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr10CaY4(CoO3)10 by Materials Project

Sr10CaY4(CoO3)10 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.83 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.46 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.38–2.41 Å. There are two inequivalent Co+2.60+ sites. In the first Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form distorted corner-sharing CoO5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (1.98 Å) Co–O bond length. In the second Co+2.60+ site, Co+2.60+ is bonded to five O2- atoms to form corner-sharing CoO5 square pyramids. There are a spread of Co–O bond distances ranging from 1.94–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedral tilt angles are 9°. In the second O2- site, O2- is bonded to five Sr2+ and one Co+2.60+ atom to form a mixture of distorted edge and corner-sharing OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 9–14°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Co+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Co+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two equivalent Co+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr4(FeAs)10 by Materials Project

NaSr4(FeAs)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Na–As bond lengths are 3.28 Å. Sr2+ is bonded in a body-centered cubic geometry to eight As3- atoms. There are a spread of Sr–As bond distances ranging from 3.25–3.32 Å. There are two inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to one Na1+, three equivalent Sr2+, and four Fe+2.10+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Fe+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn4(IO3)10 by Materials Project

MnZn4(O3I)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.22 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the third Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the sixth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the seventh Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirtieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fiftieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-eighth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.85 Å. There are twenty inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the ninth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the tenth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eleventh I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the twelfth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the thirteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fourteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the fifteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the sixteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventeenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the eighteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the nineteenth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the twentieth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5TiSn4(BO3)10 by Materials Project

Ca5TiSn4(BO3)10 is Calcite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ca–O bond distances ranging from 2.39–2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are five shorter (2.38 Å) and one longer (2.39 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.37 Å) and four longer (2.46 Å) Ca–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and five longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sn–O bond lengths are 2.09 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one B3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synergy of Ion Doping and Spiral Array Architecture on Ti 2 Nb 10 O 29 : A New Way to Achieve High-Power Electrodes

Ameliorating electronic/ionic transport and structural stability of electrode materials is important to the development of power-intensive lithium ion batteries. Despite its great potential as a high-power anode, titanium niobium oxide (Ti 2 Nb 10 O 29 , TNO) still underperforms due to its unsatisfactory electronic/ionic conductivity. In this work, a powerful synergistic strategy by combining ion doping and spiral array architecture to boost high-rate performance of TNO is reported. Cr 3+ doped TNO nanoparticles (Cr-TNO) of 5-10 nm intimately grow on a conductive vertical graphene@TiC-C (VGTC) skeleton, forming novel Cr-TNO@VGTC spiral arrays. The unique spiral growth of TNO is achieved due to the confinement effect of VGTC skeleton. Meanwhile, a more open TNO crystal structure with faster ion transfer paths and enhanced structural stability is realized by Cr 3+ doping, demonstrated via density functional theory calculation and in situ synchrotron X-ray diffraction technique. Benefiting from the superior conductive network, enhanced intrinsic electronic/ionic conductivity of Cr-TNO and reinforced structural stability, the Cr-TNO@VTC arrays show prominent high-power performance with a large capacity of 220 mAh g -1 at 40 C (power density of ≈11 kW kg -1 ) and superior durability (91% retention after 500 cycles). This work provides a new path for the construction of widespread high-power electrodes for fast energy storage.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Monolithic Photoelectrochemical CO 2 Reduction Producing Syngas at 10% Efficiency

We report increasing anthropogenic carbon dioxide emissions have prompted the search for photoelectrochemical (PEC) methods of converting CO 2 to useful commodity products, including fuels. Ideally, such PEC approaches will be sustained using only sunlight, water, and CO 2 as energetic and reactant inputs. However, low peak conversion efficiencies (< 5%) have made commercialization of fully-integrated PEC devices prohibitive. Here, a 4 cm 2 monolithic PEC device exceeding 10% solar-to-fuel efficiency with principal fuel products of carbon monoxide and hydrogen is reported. The corresponding solar-to-CO and solar-to-H 2 efficiencies are 7% and 3.5%, respectively. Screening of a range of operating conditions reveals a tunable product mixture of H 2 and CO using a gold electrocatalyst. Accordingly, it is shown that device optimization yields a H 2 -to-CO ratio of 1:2 commonly present in synthesis gas (syngas). Notably, the modularity and facile fabrication of this device permit the incorporation of a broad array of materials for various applications. For example, the electrocatalyst may easily be swapped to target a different set of products.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of Hybrid Perovskite Prototypes After 10-Month Space Flight on the International Space Station

Metal halide perovskites (MHPs) have emerged as a prominent new photovoltaic material combining a very competitive power conversion efficiency that rivals crystalline silicon with the added benefits of tunable properties for multijunction devices fabricated from solution which can yield high specific power. Perovskites have also demonstrated some of the lowest temperature coefficients and highest defect tolerance, which make them excellent candidates for aerospace applications. However, MHPs must demonstrate durability in space which presents different challenges than terrestrial operating environments. To decisively test the viability of perovskites being used in space, a perovskite thin film is positioned in low earth orbit for 10 months on the International Space Station, which was the first long-duration study of an MHP in space. Postflight high-resolution ultrafast spectroscopic characterization and comparison with control samples reveal that the flight sample exhibits superior photo-stability, no irreversible radiation damage, and a suppressed structural phase transition temperature by nearly 65 K, broadening the photovoltaic operational range. Further, significant photo-annealing of surface defects is shown following prolonged light-soaking postflight. Here these results emphasize that methylammonium lead iodide can be packaged adequately for space missions, affirming that space stressors can be managed as theorized.

14 SOLAR ENERGY↗
DOE OSTI2023

Unconventional Pathway in the Gas‐Phase Synthesis of 9 H ‐Fluorene (C 13 H 10 ) via the Radical–Radical Reaction of Benzyl (C 7 H 7 ) with Phenyl (C 6 H 5 )

Abstract The simplest polycyclic aromatic hydrocarbon (PAH) carrying a five‐membered ring—9 H ‐fluorene (C 13 H 10 )—is produced isomer‐specifically in the gas phase by reacting benzyl (C 7 H 7 ⋅) with phenyl (C 6 H 5 ⋅) radicals in a pyrolytic reactor coupled with single photon ionization mass spectrometry. The unconventional mechanism of reaction is supported by theoretical calculations, which first produces diphenylmethane and unexpected 1‐(6‐methylenecyclohexa‐2,4‐dienyl)benzene intermediates (C 13 H 12 ) accessed via addition of the phenyl radical to the ortho position of the benzyl radical. These findings offer convincing evidence for molecular mass growth processes defying conventional wisdom that radical‐radical reactions are initiated through recombination at their radical centers. The structure of 9 H ‐fluorene acts as a molecular building block for complex curved nanostructures like fullerenes and nanobowls providing fundamental insights into the hydrocarbon evolution in high temperature settings.

He, Chao↗
DOE OSTI2022

Unconventional Pathway in the Gas-Phase Synthesis of 9 H -Fluorene (C 13 H 10 ) via the Radical–Radical Reaction of Benzyl (C 7 H 7 ) with Phenyl (C 6 H 5 )

The simplest polycyclic aromatic hydrocarbon (PAH) carrying a five-membered ring - 9H-fluorene (C 13 H 10 ) - is produced isomer-specifically in the gas phase by reacting benzyl (C 7 H 7 •) with phenyl (C 6 H 5 •) radicals in a pyrolytic reactor coupled with single photon ionization mass spectrometry. The unconventional mechanism of reaction is supported by theoretical calculations, which first produces diphenylmethane and unexpectedly 1-(6-methylenecyclohexa-2,4-dienyl)benzene intermediates (C 13 H 12 ) accessed via addition of the phenyl radical to the ortho position of the benzyl radical. These findings offer convincing evidence for molecular mass growth processes defying conventional wisdom that radical–radical reactions are initiated through recombination at their radical centers. Furthermore, the structure of 9H-fluorene acts as a molecular building block for complex curved nanostructures like fullerenes and nanobowls providing fundamental insights into the hydrocarbon evolution in high temperature settings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Challenges for a QCD axion at the 10 MeV scale

We report on an interesting realization of the QCD axion, with mass in the range $\mathcal{O}$(10) MeV. It has previously been shown that although this scenario is stringently constrained from multiple sources, the model remains viable for a range of parameters that leads to an explanation of the Atomki experiment anomaly. In this article we study in more detail the additional constraints proceeding from recent low energy experiments and study the compatibility of the allowed parameter space with the one leading to consistency of the most recent measurements of the electron anomalous magnetic moment and the fine structure constant. We further provide an ultraviolet completion of this axion variant and show the conditions under which it may lead to the observed quark masses and CKM mixing angles, and remain consistent with experimental constraints on the extended scalar sector appearing in this Standard Model extension. In particular, the decay of the Standard Model-like Higgs boson into two light axions may be relevant and leads to a novel Higgs boson signature that may be searched for at the LHC in the near future.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

A flavor of SO(10) unification with a spinor Higgs

We investigate Higgs Parity unification — a realization of SO(10) grand unification based on the Higgs Parity mechanism in which the Standard Model (SM) Higgs resides in a spinor representation. The theory has an intermediate left-right symmetric stage where the SU(2)R symmetry breaking scale is fixed by the vanishing of the SM Higgs quartic coupling. The strong CP problem is solved by parity. Gauge coupling unification successfully predicts αs(MZ) to within 1%. The spinor Higgs naturally leads to a seesaw origin for SM flavor observables. We identify a novel mechanism where large mixing of third generation fermions with additional heavy vector-like fermions accounts for the anarchical nature of the PMNS matrix and the lack of hierarchy in the neutrino mass spectrum, relative to the up-quarks. A fit to quark and lepton masses and mixings, with a minimal parameter set, predicts 1) A testable relation between the top quark mass and αs(MZ) which is about (1 – 2)σ from current best fit values, 2) The order of magnitude of the baryon asymmetry of the universe, via leptogenesis from second-generation right-handed neutrino decays. 3) The proton decay and the neutron EDM are likely observable in next generation experiments, and 4) A normal ordered neutrino mass spectrum where 0νββ decay and the mass of the lightest neutrino are out of reach of next generation experiments.

Baryo-and Leptogenesis↗
DOE OSTI2021

Neutronic Performance of a Compact 10 MWe Nuclear Reactor with Low Enrichment (ThxU1−x)N Fuel

Abstract Recent interest in compact nuclear reactors for applications in space or in remote locations drives innovation in nuclear fuel design, especially non-oxide ceramic nuclear fuels. This work details neutronic modeling designed to support the development of a new nuclear fuel concept based on a mixture of thorium and uranium nitride. A Monte Carlo N-Particle Version 6.2 (MCNP-6) model of a compact 10 MWe reactor design which incorporates (Th x U 1− x )N fuel is presented. In this context, a “compact” reactor is a completely assembled reactor which may be emptied of coolant and transported by specialized commercial vehicle, deployed by a C130J aircraft, or launched into space. Core geometry, reflector barrels, and the heat exchange zones are designed to support reduction of overall reactor volume of core components while maintaining criticality with a fixed total fuel mass of 4500 kg. Dense mixed nitrides of thorium nitride (ThN) additions in uranium nitride (UN) in 5 wt.% increments between $$0.05 \le x \le 0.5$$ 0.05 ≤ x ≤ 0.5 have been considered for calculation of $$k_{\infty }$$ k ∞ and $$k_{{{\text{effective}}}}$$ k effective . ThN additions in UN results in a slight increase in the magnitude of the temperature coefficient of reactivity, which is negative by design. The isotopic distribution of the principal actinide inventory as a function of burnup, time, and initial fuel composition is presented and discussed within the context of the proliferation risk of this core design.

Parker, S. S. (ORCID:000000018597440X)↗
DOE OSTI2020

Tensor network investigation of the double layer Kagome compound Ca 10 Cr 7 O 28

Quantum spin liquids are exotic quantum phases of matter that do not order even at zero temperature. While there are several toy models and simple Hamiltonians that could host a quantum spin liquid as their ground state, it is very rare to find actual, realistic materials that exhibit their properties. At the same time, the classical simulation of such instances of strongly correlated systems is intricate and reliable methods are scarce. Here, in this work, we investigate the quantum magnet Ca 10 Cr 7 O 28 that has recently been discovered to exhibit properties of a quantum spin liquid in inelastic neutron scattering experiments. This compound has a distorted bilayer Kagome lattice crystal structure consisting of Cr 5+ ions with spin- moments. Coincidentally, the lattice structure renders a tensor network algorithm in 2D applicable that can be seen as a new variant of a projected entangled simplex state algorithm in the thermodynamic limit. In this first numerical investigation of this material that takes into account genuine quantum correlations, good agreement with the experimental findings is found. Our study contributes to uplifting tensor networks from conceptual tools to methods to describe real two-dimensional quantum materials.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of the 70 Ge( d , n ) 71 As cross section from 2.1 MeV to 10 MeV

This work reports experimental 70 Ge(d,n) 71 As cross sections producing Arsenic-71 (t 1/2 = 65.3 h, 28% β + ), a potentially useful diagnostic radionuclide. Target stacks containing two nat Ge foils, a nat Ni monitor foil, and an Al degrader were irradiated with 5.5–10 MeV deuterons using an FN Tandem Van de Graaff accelerator. 71 As and 61 Cu, 56 Co, and 58 Co (from nat Ni(d,x)) were quantified in the foils by high purity germanium gamma spectrometry. Furthermore, the measured cross sections are larger than previously reported and suitable for producing preclinical quantities of diagnostic radiopharmaceuticals.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2026

Measurement of gamma-induced reactions between 10 and 19 MeV on natural zinc with potential application to 67 Cu production

As part of a broader campaign to understand gamma-induced charged particle emission with multiple materials, the cross sections of the (γ, p), and (γ, α) reactions on a natural zinc target were measured. Here, these cross sections were measured experimentally using a kinematically-complete, event-by-event methodology, using monoenergetic gamma ray beams from the High Intensity Gamma Source (HIγS) facility, ranging from 10 to 19 MeV, to bombard a natural metallic zinc target in vacuum. The measured cross sections are compared with theoretical predictions using the statistical model approach, which is important for the use of such models in real-world applications such as the production of the 67 Cu theranostic via the 68 Zn(γ, p) reaction.

Gamma-induced reactions↗
DOE OSTI2025

Rheology and engine performance of very low sulfur fuel oil blended with 10% fast pyrolysis and hydrothermal liquefaction oils in a 2-stroke crosshead engine

The performance and emissions for a downscaled single-cylinder 2-stroke crosshead engine were determined for a very low sulfur fuel oil (VLSFO) when blended with 10 wt.% fast pyrolysis (FP) or hydrothermal liquefaction (HTL) bio-intermediates. The FP and HTL oils were derived from biomass and were observed to contain lower molecular weight (MW) hydrocarbons than neat VLSFO (which was evaluated as a baseline comparison). The addition of either biofuel reduced the overall viscosity of the VLSFO. Aging tests at 50, 90, and 120°C showed that the dynamic viscosity of VLSFO increased with exposure time up to two weeks. Similar trends were observed for the FP and HTL blends, but a pronounced spike in viscosity occurred for these fuels during the early period of exposure. None of the viscosity increases exceeded the operational limits of fuel system pumps. Engine performance studies were conducted under low, medium and high load operational settings. The relative performance of the test fuels was highly dependent on operating condition. In general, the engine results for the three test fuels were similar, but modest improvements in brake thermal efficiency and brake specific fuel consumption were observed, which may be attributed to the heightened reactivity of low molecular weight fraction of the FP and HTL oils.

09 BIOMASS FUELS↗
DOE OSTI2026

System-of-systems optimization of hydrogen infrastructure for heavy-duty freight corridors: The interstate 10 case study

Medium and heavy-duty freight transportation requires hydrogen energy infrastructure that is cost-effective, operationally reliable, spatially coherent, and resilient to demand variability along major corridors. This paper presents an integrated hydrogen corridor planning framework using Oak Ridge National Laboratory's OR-AGENT that couples freight-driven, route-resolved hydrogen demand modeling with optimized station siting, sizing, and station-level techno-economic analysis. The framework is demonstrated for the Interstate 10 freight corridor and the Houston-to-Los-Angeles region. Hydrogen demand is derived from high-resolution origin–destination freight data, duty-cycle characterization, and physics-based energy consumption modeling. Candidate refueling sites are selected from existing heavy-duty diesel fueling locations and optimized subject to onboard storage and station capacity constraints. Resulting station throughputs are evaluated using established techno-economic models for electrolytic hydrogen production and dispensing infrastructure. Results show that a regional, portfolio-level aggregation, average dispensed electrolytic hydrogen cost of $6.87–$7.26/kg is currently feasible, and is strongly influenced by demand density and utilization.

Sujan, Vivek [ORNL] (ORCID:0000000269882342)↗