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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Redox effects on the structure and properties of Na-Mo-Fe-phosphate glasses

Na-Mo-Fe-phosphate glasses were prepared with reducing and oxidizing raw materials and the effects of the different Fe 2+ /Fe 3+ and Mo 5+ /Mo 6+ ratios on glass structure and properties were determined. Mssbauer spectroscopy confirms significantly greater concentrations of Fe 2+ ions in the reduced glasses and distorted Fe 3+ O 4 sites preferred over the Fe 3+ O 6 sites in the oxidized glasses. Raman spectroscopy reveals the presence of isolated Mo 6+ O 6 sites in the oxidized glasses, and highly distorted Mo 5+ O 5 sites in reduced Mo-rich glasses. The presence of specific Fe- and Mo-polyhedra is correlated with the average phosphate anion length, as characterized by high-pressure liquid chromatography. Generally, for the similar compositions, oxidized glasses have greater molar volumes than the reduced glasses, associated with the formation of isolated Mo 6+ O 6 octahedra and the absence of highly crosslinked Mo 5+ OPO 4 units. Tg increases with increasing Fe 3+ fractions in the Fe-rich glasses, whereas for the Mo-rich glasses, T g increases with greater Mo 5+ fractions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unveiling Charge Transport and Degradation Mechanisms of Aqueous Zn|α-MoO 3 Batteries in Conventional Concentration and Water-in-Salt Electrolytes: A Multi-Modal In Situ and Operando Study

Herein charge storage and transport properties are elucidated and cell degradation mechanisms of rechargeable aqueous Zn|alpha-MoO 3 batteries in three electrolyte systems (3 m ZnSO 4 , 3 m ZnCl 2 , and 30 m ZnCl 2 [12.5 m] water-in-salt (WIS)) are distinguished by a combination of in situ X-ray diffraction (XRD), in situ X-ray absorption spectroscopy (XAS), operando optoelectrochemistry, and operando energy dispersive X-ray diffraction (EDXRD). In conventional concentration 3 m electrolytes, in situ XRD and XAS, as well as ex situ scanning transmission electron microscopy data collectively support Zn 2+ as the primary charge carrier. In addition, these systems are susceptible to cathode dissolution, Zn corrosion coupled with the hydrogen evolution reaction, and the resultant formation of basic zinc salt phases. The multi-modal in situ and operando experimental analyses validate facile H+ intercalation and extraction in concentrated 30 m ZnCl 2 WIS electrolyte. Via operando EDXRD, reaction front and charge transport limitation during discharge and charge in the viscous WIS electrolyte are spatially tracked. Here this work provides new insight into the stability and degradation mechanisms of aqueous zinc batteries during static storage and upon dynamic cycling, and highlights the utility of in situ and operando techniques in understanding the superior stability of WIS electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2020

Impact of uranium oxide (UO 2 ) fuel with molybdenum (Mo) inserts on pressurized water reactor performance and safety

This work investigates nuclear reactor performance and safety characteristics of UO 2 with high thermal conductivity Mo insert structures by using multiphysics modeling techniques. Additionally, the purpose of this study is to use scoping analyses to quantify the impact of using Mo inserts from neutronic and heat transfer standpoints. Attention is given to reactor performance parameters, such as cycle length, maximum fuel temperature, temperature gradients in the fuel, and stored energy in the fuel. The finite-element code BISON and the Monte Carlo particle transport code Serpent were used to perform sensitivity analyses on the Mo insert geometry to optimize the insert design and inform larger scale modeling that required the homogenization of the UO 2 and Mo. Although BISON is often used as a fuel performance analysis tool, it is used in this context for heat transfer analysis only. Fuel performance optimization is outside the scope of the current study, but would be important for future work focused on this concept. The results showed that the insert had little impact on neutronic performance and that homogenizing the UO 2 and Mo was acceptable for reactor physics calculations. Reactivity temperature coefficients calculated using homogeneous UO 2 -Mo were shown to be relatively similar to UO 2 , but higher Mo content and 235 U enrichment can reduce the worth of soluble boron and control rods. The effect of insert geometry on heat transfer was much greater, and an approximately 15–20% difference in maximum fuel temperature was predicted between the best and worst performing heat transfer geometries. Furthermore, thermal conductivity calibration based on the finite element analysis results was performed to improve the accuracy of temperature predictions in reactor analysis models that homogenized the UO 2 -Mo fuel. Compared with UO 2 in a pressurized water reactor (PWR), the optimized UO 2 -Mo design increased the margin to fuel melt by 13–32% across the fuel cycle, but it requires the 235U enrichment to exceed 5% to match the cycle length of conventional UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

NiAl–MoO 2 S 2 Nanoparticles: Structural Evolution and Mechanistic Insights into High-Performance Selenium Oxyanion Removal across Diverse pH Conditions

Advancing sorbent materials for the selective removal of toxic oxyanions from water requires synthetic control, tunable chemistry, and an atomic-level understanding of structure–function relationships. Here, we report the synthesis and detailed characterization of NiAl–MoO 2 S 2 , a novel layered double hydroxide (LDH) nanomaterial designed for the efficient sequestration of selenium oxoanions (SeO 3 2– and SeO 4 2– ) from complex aqueous environments. The material is synthesized through a room-temperature ion-exchange process, wherein interlayer NO 3 – anions in NiAl–LDH are replaced with MoO 2 S 2 2– clusters, forming high-surface-area, flower-like nanoparticles. Comprehensive structural analysis using the synchrotron X-ray pair distribution function, X-ray absorption spectroscopy, and X-ray photoelectron spectroscopy reveals a distinct chemical transformation of intercalated [MoO 2 S 2 ] 2– into [Mo 2 O 2 S 6 ] 2– -like clusters, generating redox-active interlayers that drive selenium capture. This tailored interfacial chemistry underpins the material’s exceptional sorption performance, achieving distribution coefficients (K d ) ≥ 10 6 mL/g and maximum capacities of 343 mg/g for SeO 4 2– and 514 mg/g for SeO 3 2– , outperforming state-of-the-art inorganic sorbents. Importantly, NiAl–MoO 2 S 2 maintains high selectivity and capacity across acidic, neutral, and alkaline pH, efficiently removing selenium from ppm to sub-10 ppb trace levels, even in the presence of competing ions typical of natural and industrial waters. The selenium uptake proceeds via reductive precipitation coupled with the oxidation of molybdenum and sulfide within the LDH framework. This study highlights the power of strategic synthetic modification and interlayer functionalization in LDHs to unlock new structural motifs and redox chemistries, offering a scalable route to advanced materials for environmental remediation.

Adsorption↗
DOE OSTI2025

Tuning the Molecular Structure and Reaction Mechanism of Olefin Metathesis by Model Bilayered Supported MoO x /AlO x /SiO 2 Catalysts

The molecular structure and activity of supported MoO x olefin metathesis catalysts are heavily impacted by the choice of catalyst support. In this study, surface modification of the SiO 2 support with AlO x and selective anchoring of the MoO x on the surface AlO x sites were used to tune the structure, activation, and reactivity of the resulting surface MoO x sites. Extensive in situ molecular characterization, chemical probe studies, and density functional theory (DFT) calculations reveal that the enhanced activity of the supported MoO x /AlO x /SiO 2 catalyst over the MoO x / SiO 2 catalyst is associated with more favorable activation and kinetics of surface MoO x anchored at AlO x sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Elucidating the Competitive Hydrodeoxygenation of Lignin-Derived Oxygenates over Bulk MoO 3 Catalyst through Kinetic Analysis

Ambient pressure hydrodeoxygenation (HDO) of lignin-derived oxygenates over molybdenum oxide-based catalysts is an effective strategy to produce chemicals that can be directly integrated into our existing petrochemical infrastructure. Complexities pertaining to the simultaneous kinetic and mechanistic analysis of HDO have limited research endeavors to single-compound systems. Although valuable insight into the catalytic reaction has been gained through this approach, it provides limited understanding of the competitive adsorption behavior manifest in a realistic multioxygenate reaction environment. To address this shortcoming, simultaneous gas-phase acetone and anisole HDO was performed at 330 °C and ≤1 bar H 2 partial pressure over bulk MoO 3 . Propene, propane, and benzene were the HDO products formed, showing a similar product distribution to the single-compound system. Selectivity to propene and propane was ∼14 times higher than benzene, even at three times higher anisole partial pressure compared to acetone. A negative anisole HDO (−0.97 ± 0.22) rate order with varying acetone partial pressure suggested a strong inhibition effect on anisole HDO by acetone. Conversely, with increasing anisole partial pressure, a rate order of −0.07 ± 0.12 was observed for acetone HDO, implying a weak impact of anisole cofeed on acetone HDO. A kinetic-driven approach was taken to estimate the relative adsorption constants of the oxygenates. Acetone exhibited a 6.4 times higher adsorption propensity on the HDO active site than anisole. Relative adsorption constants for phenolics increased with increasing basicity of the oxygenate but decreased for aliphatic molecules, suggesting a volcano-shaped relationship. The results suggest the possibility of an optimal electron density around the molecule’s oxygen atom to maximize the molecule’s adsorption strength.

acid sites↗
DOE OSTI2025

Single-atom molybdenum doping induces nickel oxide-to-hydroxide transformation for enhanced alkaline hydrogen evolution

NiMoO x compounds are widely regarded as among the most efficient non-noble metal catalysts for the hydrogen evolution reaction (HER). Nevertheless, understanding the structural evolution under in situ conditions and further enhancing their performance remain key challenges. Herein, we report that single-atom Mo doping in NiO significantly enhances its HER activity, reducing the overpotential to 131 mV at 10 mA cm −2 compared to undoped NiO. In situ X-ray absorption spectroscopy and Raman spectroscopy reveal that under catalytic conditions, Mo single atoms remain structurally stable, while Ni 2+ species in NiO are converted to Ni(OH) 2 in alkaline media under the applied working potential for HER. Notably, this transformation is absent in undoped NiO, indicating that Mo doping promotes the formation of active Ni(OH) 2 sites, which, in turn, accelerate the rate-limiting water dissociation step. These findings provide critical mechanistic insights into the structural evolution of NiMoO x during alkaline HER and highlight the importance of in situ studies in the development of highly efficient catalysts.

58 GEOSCIENCES↗
DOE OSTI2021

The electronic states of ITO–MoS2: Experiment and theory

Abstract We report a combination of experimental results with density functional theory (DFT) calculations to understand electronic structure of indium tin oxide and molybdenum disulfide (ITO–MoS 2 ) interface. Our results indicate ITO and MoS 2 conform an n-type Schottky barrier of c.a. − 1.0 eV due to orbital interactions; formation of an ohmic contact is caused by semiconducting and metal behavior of ITO as a function of crystal plane orientation. ITO introduces energy levels around the Fermi level in all interface models in the Γ-Μ-Κ-Γ path. The resulted Van der Waals interface and the values of Schottky barrier height enhance electron carrier injection. Graphical abstract

López-Galán, Oscar A. (ORCID:0000000292912562)↗
DOE OSTI2020

Materials Data on K4MoC4(NO2)4 by Materials Project

(K2C2N2O3)2MoO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two molybdenum (iv)oxide molecules and one K2C2N2O3 framework. In the K2C2N2O3 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to four N+2.50- and three O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.11 Å. There are a spread of K–O bond distances ranging from 2.68–3.31 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three N+2.50- and four O2- atoms. There are a spread of K–N bond distances ranging from 2.97–3.11 Å. There are a spread of K–O bond distances ranging from 2.69–2.96 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+2.50- atom. The C–N bond length is 1.18 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.27 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2FeMoO7 by Materials Project

DyFeO3DyO2MoO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two molybdenum (iv)oxide molecules; two DyO2 ribbons oriented in the (1, 0, 0) direction; and one DyFeO3 framework. In each DyO2 ribbon, Dy3+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 1.75–8.79 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Dy3+ atoms. In the DyFeO3 framework, there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 1.63 Å. In the second Dy3+ site, Dy3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Dy–O bond lengths are 1.59 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.33–2.68 Å. In the second Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Fe2+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Dy3+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Testing and evaluation of solid lubricants for gas bearings

The testing and results of testing solid film lubricants for gas lubricated bearing applications are reported. The tests simulated operational hazards of tilting pad gas bearings. The presence of a low coefficient of friction and the endurance of the solid film lubricant were the criteria for judging superior performance. All solid lubricants tested were applied to a plasma sprayed chrome oxide surface. Molybdenum disulfide and graphite fluoride were the solid lubricants tested; other test parameters included the method of application of the solid lubricant and the surface finish of the plasma sprayed coating. In general, the application of a solid film lubricant was found to significantly improve the coefficient of friction of the rubbing surfaces.

Albrecht, P. R.↗
NASA NTRS1990

Atomic oxygen effects on refractory materials

Atomic oxygen in LEO may have undesirable effects on exposed refractory materials, such as are proposed for nuclear reactors in orbit, high temperature radiators, solar dynamic collectors, etc. Time-resolved measurement of the volatile efflux from such materials at high temperatures is being done in an ultrahigh vacuum atomic oxygen ion beam facility. Results of measurements of the efflux of volatile oxides of molybdenum and niobium-1 percent zirconium at temperatures as high as 1550 K are presented, along with a discussion of the roles of adsorption, desorption, and diffusion in atomic oxygen reactions on surfaces at high temperatures. The dependence of reaction rates for certain materials on the energy of the incident atomic oxygen beam will be emphasized.

Ferguson, Dale C.↗
NASA NTRS1996

Oxygen Interaction With Space-Power Materials

Four investigations were undertaken during the period of this grant: (1 ) oxidation of molybdenum and of niobium-1 % zirconium, (2) preparation of and examination of EOIM-3 samples, (3) sputtering of Teflon by oxygen ion bombardment,and (4) sputtering of Ions from copper and aluminum by oxygen and argon ion bombardment. Investigations (1), (3), and (4) used a low-energy Ion gun to bombard surfaces within an ultra-high vacuum system. Particles ejected from the surfaces were detected by a mass spectrometer.

Eck, Thomas G.↗
NASA NTRS1961

Investigation of Oxidation-Resistant Coatings on Graphite and Molybdenum in Two Arc-Powered Facilities

A number of leading-edge specimens of ATJ graphite and 0.5-percent titanium-molybdenum alloy were tested in a 6-inch subsonic low-pressure arc-powered tunnel and a 1,500-kw subsonic arc jet to determine the effectiveness of several refractory coatings in preventing the oxidation of these materials. The results indicate that the siliconized coating for the ATJ graphite and the W-2 and Durak MG coatings for the titanium-molybdenum alloy provide adequate protection at temperatures up to 3,000 F for the durations of the tests in these facilities, approximately 70 seconds in the arc tunnel and approximately 10 minutes in the arc jet. Weight losses (less than one-half of 1 percent) experienced by a few of the coated specimens indicate that tests of longer duration in these environments may prove deleterious and that the stability of these coatings may be depreciated under the low-pressure environmental conditions encountered during reentry.

Peters, Roger W.↗
DOE OSTI2020

Thermal stability of oxidized ultrathin Li films on TZM for plasma facing components

For improved understanding of the behavior of Li plasma facing components (PFCs) in the presence of oxygen impurities, we report on the thermal stability of ultrathin (up to 1.0 nm) LiO x films on a titanium-zirconium-molybdenum (TZM) alloy substrate over the temperature range of 310–1400 K. LiO x films were prepared by either post-oxidation of Li films or Li films deposited on an oxygen-precovered TZM surface. Thermal stability of these films was studied using a combination of temperature programmed desorption (TPD), X-ray photoelectron spectroscopy (XPS), and low-energy ion scattering (LEIS). For post-oxidized Li films, TPD showed that no Li desorption occurred until temperatures above 620 K, and then Li desorbed from the surface via at least three desorption peaks. The O 1s XPS spectra on the post-oxidized films at 310 K indicate the formation of lithium oxide (Li2O) and peroxide/hydroxide (Li 2 O 2 /LiOH). The peroxide/hydroxide converts to oxide after heating to 680 K with no desorption of Li or O 2 , and then this film decomposes to liberate Li into the gas phase while leaving oxygen at the TZM surface. Heating the LiO x films to 1070 K led to a solid-state reaction with surface Mo atoms of the substrate to form a condensed binary lithium molybdenum oxide (LixMoOy) phase, which upon further heating decomposed to liberate gas phase binary lithium molybdenum oxide species. Li deposition on an oxygen-precovered TZM surface formed a complex, highly stable, oxygen rich, Li-O-Mo interfacial oxide. Li desorption from multilayer Li films on oxygen-precovered TZM surfaces occurred in a metallic Li multilayer peak and three other oxide-derived peaks. These results support the improved thermal stability of oxidized lithium as compared to metallic Li and have implications for Mo impurity transport into the plasma at high temperatures.

36 MATERIALS SCIENCE↗
NASA NTRS1977

Volatilization of oxides during oxidation of some superalloys at 1200 C

Volatilization of oxides during cyclic oxidation of commercial Nichrome, Inconel 750, Rene 41, Stellite 6B, and GE-1541 was studied at 1200 C in static air. Quantitative analysis of oxide vapor deposits revealed that oxides of tungsten, molybdenum, niobium, manganese, and chromium volatilized preferentially from the oxide scales. Aluminum and silicon were not detected in vapor deposits. For all the alloys except GE-1541, chromium was found to be the main metallic element in the oxide scales.

Zaplatynsky, I.↗
NASA NTRS1977

Volatilization of oxides during oxidation of some superalloys at 1200 C

Volatilization of oxides during cyclic oxidation of commercial Nichrome, Inconel 750, Rene 41, Stellite 6B, and GE-1541 was studied at 1200 C in static air. Quantitative analysis of oxide vapor deposits revealed that oxides of tungsten, molybdenum, niobium, manganese, and chromium volatilized preferentially from the oxide scales. Aluminum and silicon were not detected in vapor deposits. For all the alloys except GE-1541 chromium was found to be the main metallic element in the oxide scales.

Zaplatynsky, I.↗