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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Metal–Organic Frameworks as a Tunable Platform to Deconvolute Stereoelectronic Effects on the Catalytic Activity of Thioanisole Oxidation

The local environment of a metal active site plays an important role in affecting catalytic activity and selectivity. In re-cent studies, tailoring the behavior of a molybdenum-based active site via modulation of the first coordination sphere has led to improved thioanisole oxidation performance, but disentangling electronic effects from steric influences that arise from these modifications is nontrivial, especially in heterogeneous systems. To this end, the tunability of metal–organic frameworks (MOFs) makes them promising scaffolds for controlling the coordination sphere of a heterogene-ous, catalytically-active metal site while offering additional, attractive features such as crystallinity and high porosity. Herein, we report a variety of MOF-supported Mo species, which were investigated for catalytic thioanisole oxidation to methyl phenyl sulfoxide and/or methyl phenyl sulfone using tert-butyl hydroperoxide (tBHP) as the oxidant. In particular, MOFs of contrasting node architectures were targeted, presenting a unique opportunity to investigate ste-reoelectronic control of Mo active sites in a systematic manner. A Zr 6 -based MOF, NU-1000, was employed along with its sulfated analog Zr 6 -based NU-1000-SO 4 to anchor a dioxymolybdenum species, which enabled examination of sup-port-mediated active site polarizability on catalytic performance. In addition, a MOF containing a mixed metal node, Mo-MFU-4l, was used to probe the stereoelectronic impact of an N-donor ligand environment on the catalytic activity of the transmetalated Mo center. Furthermore, characterization techniques including single crystal X-ray diffraction, were concomi-tantly used with reaction kinetic profiles to better comprehend the dynamics of different Mo active sites, thus correlat-ing structural change with activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tuning Exciton Emission via Ferroelectric Polarization at a Heterogeneous Interface between a Monolayer Transition Metal Dichalcogenide and a Perovskite Oxide Membrane

Here we demonstrate the integration of a thin BaTiO 3 (BTO) membrane with monolayer MoSe 2 in a dual gate device that enables in-situ manipulation of the BTO ferroelectric polarization with a voltage pulse. While two-dimensional (2D) transition metal dichalcogenides (TMDs) offer remarkable adaptability, their hybrid integration with other families of functional materials beyond the realm of 2D materials has been challenging. Released functional oxide membranes offer a solution for 2D/3D integration via stacking. 2D TMD excitons can serve as a local probe of the ferroelectric polarization in BTO at a heterogeneous interface. Using photoluminescence (PL) of MoSe 2 excitons to optically readout the doping level, we find that the relative population of charge carriers in MoSe 2 depends sensitively on the ferroelectric polarization. This finding points to a promising avenue for future-generations versatile sensing devices with high sensitivity, fast read-out, and diverse applicability for advanced signal processing.

42 ENGINEERING↗
DOE OSTI2025

Overcoming the thermal conductivity versus oxidation resistance barrier in high-temperature steels

Heat-resistant steels with high chromium additions (≥5 weight percent) are critical for many high temperature energy and manufacturing applications, including heat exchangers, pistons for engines, and dies for metal working and casting. However, while high chromium additions increase oxidation resistance at elevated temperatures, they also compromise thermal conductivity, resulting in a metallurgical trade-off between these two important properties. Here we show that a microstructure with both higher thermal conductivity and improved oxidation resistance at elevated temperatures is achieved in a unique steel with only 1 weight percent chromium, thereby overcoming the long-standing metallurgical trade-off. This is accomplished through a tailored thermal treatment that produces a tempered martensitic matrix with low solute content and a fine dispersion of copper precipitates and molybdenum enriched carbides. A further discovery is that the resultant thermally grown oxide includes an iron-copper-manganese-enriched outer layer that provides high-temperature oxidation protection equivalent to heat-resistant steels with five times the chromium content and 25% lower thermal conductivity.

Pierce, Dean T. [Oak Ridge National Laboratory (OR↗
DOE OSTI2020

Surfactant-Mediated Growth and Patterning of Atomically Thin Transition Metal Dichalcogenides

The role of additives in facilitating the growth of conventional semiconducting thin films is well-established. Apparently, their presence is also decisive in the growth of two-dimensional transition metal dichalcogenides (TMDs), yet their role remains ambiguous. In this work, we show that the use of sodium bromide enables synthesis of TMD monolayers via a surfactant-mediated growth mechanism, without introducing liquefaction of metal oxide precursors. We discovered that sodium ions provided by sodium bromide chemically passivate edges of growing molybdenum disulfide crystals, relaxing in-plane strains to suppress 3D islanding and promote monolayer growth. To exploit this growth model, molybdenum disulfide monolayers were directly grown into desired patterns using predeposited sodium bromide as a removable template. In conclusion, the surfactant-mediated growth not only extends the families of metal oxide precursors but also offers a way for lithography-free patterning of TMD monolayers on various surfaces to facilitate fabrication of atomically thin electronic devices.

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

Organic-semiconducting hybrid solar cell

The embodiment of this invention lies on experimental evidence of photoconductivity activity of a hybrid solar cell, organic/chalcogenide. The device is made of thin layers of conductive indium-tin-oxide (ITO) on glass with a 100 nm layer of chalcogenide molybdenum di-sulfide (MoS 2 ) and a thin layer of about ˜50 nm of complex organic compound assembled at room temperature. The device was tested to conventional electrical transport measurements in the regime of −1V to 1V under electromagnetic radiation simulator at 100 mW/cm 2 . Results indicate solar conversion efficiency of 2.48% and current density of 6.35 mA/cm 2 .

14 SOLAR ENERGY↗
DOE OSTI2020

Determination of the N–H Bond Dissociation Free Energy in a Pyridine(diimine)molybdenum Complex Prepared by Proton-Coupled Electron Transfer

The pyridine(diimine) molybdenum bis(imido) complex, ( iPr PDI)Mo(=NTol) 2 (Tol = 4-methylphenyl) was synthesized by addition of two equivalents of 4-methylphenylazide to a corresponding molybdenum benzene derivative, ( iPr PDI)Mo(η 6 -C 6 H 6 ) ( iPr PDI = 2,6-(2,6-iPr 2 C 6 H 3 N=CMe) 2 C 5 H 3 N). Protonation of ( iPr PDI)Mo(=NTol) 2 with 2,6-lutinidum triflate yielded a cationic molybdenum amido complex, [( iPr PDI)Mo(NHTol)(=NTol)][OTf], which was further transformed into the neutral molybdenum amido complex, ( iPr PDI)Mo(NHTol)(=NTol) by reduction with zinc powder. A series of spectroscopic, synthetic and pK a determination studies along with electrochemical measurements by the protonation-reduction pathway were used to establish an N–H bond dissociation free energy (BDFE) between 65-69 kcal/mol for the molybdenum imido-amido compound, ( iPr PDI)Mo(NHTol)(=NTol). Full molecule DFT studies provided a computed value of 61 kcal/mol. By contrast, reduction of ( iPr PDI)Mo(=NTol) 2 with KC 8 afforded the corresponding anionic molybdenum complex, K[( iPr PDI)Mo(=NTol) 2 ] that has a potassium cation intercalated with the pyridine and the tolyl groups. Protonation of K[( iPr PDI)Mo(=NTol) 2 ] with the weak amidinium acids [TBD(H)][BArF 24 ] (TBD = triazabicyclodecene, BArF 24 = B[3,5-(CF 3 ) 2 C 6 H 3 ] 4 ) also produced the neutral molybdenum amido complex, ( iPr PDI)Mo(NHTol)(=NTol). Measurement of the pKa and oxidation potential of K[( iPr PDI)Mo(=NTol) 2 ] provided a range of 69-73 kcal/mol for the N–H BDFE of ( iPr PDI)Mo(NHTol)(=NTol), in good agreement with the protonation-reduction route and completing the square scheme. The similar pK a and redox potentials obtained from each pathway demonstrate that both sequences are energetically feasible for PCET events. This study on the determination of N–H BDFE of the molybdenum amido complex renders fundamental insight into the N 2 reduction cycle by proton-coupled electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nickel-rich, volatile depleted iron meteorites: Relationships and formation processes

Ungrouped iron meteorites Tishomingo, Willow Grove, and Chinga, and group IVB iron meteorites, are Ni-rich. Similarities include enrichments of 10–100 × CI for some refractory siderophile elements, and equivalent depletions in more volatile siderophile elements. Superimposed on the overall enrichment/depletion trend, certain siderophile elements (P, W, Fe, Mo) are depleted relative to elements of similar volatility. All three ungrouped irons derive from parent bodies formed in the early Solar System. Willow Grove and Chinga are characterized by cosmic ray exposure corrected 182 W/ 184 W consistent with metal-silicate segregation on their parent bodies within 1–3 Myr of Solar System formation, within the age range determined for segregation of magmatic iron meteorite parent bodies, including group IVB irons. Tishomingo is characterized by a younger model age 4–5 Myr subsequent to Solar System formation, reflecting either late stage melting resulting from 26 Al decay, or an impact resetting. The discovery of stishovite in Tishomingo, indicating exposure to a minimum shock pressure of 8–9 GPa, is consistent with the latter. Stishovite in Tishomingo and chromite included in troilite-daubréelite in IVB irons allows oxygen isotopic composition comparison between these meteorites. Different mass independent oxygen isotopic compositions of IVB irons and Tishomingo indicate genetically distinct parent bodies. By contrast, mass independent Mo isotopic compositions overlap within analytical uncertainties, indicating a similar, carbonaceous chondrite (CC) type genetic heritage. Molybdenum and 183 W isotopic data for Chinga and Willow Grove indicate derivation from CC type parent bodies. Willow Grove shares Mo and 183 W isotopic compositions with the Ni-rich South Byron Trio (SBT) grouplet and the Milton pallasite. These Ni-rich meteorites likely formed in the same general nebular environment as other CC planetesimals, likely the outer Solar System. Highly siderophile element (HSE) abundances of Willow Grove and Tishomingo are similar to some IVB meteorites, consistent with formation by moderate degrees of fractional crystallization from initial metallic melts with low S and P, and modestly fractionated HSE. The comparable HSE abundances of Tishomingo and Willow Grove to some IVB irons, yet substantially higher Ni concentrations, indicate formation on parent bodies with lower bulk HSE abundances or HSE concentration in proportionally smaller volumes of metal. HSE abundances in Chinga are considerably lower than in IVB irons, highly fractionated, and processes responsible for these remain elusive. For IVB irons and these ungrouped irons, high temperature condensation likely dominated the enrichment and depletion of the refractory and volatile siderophile elements, respectively. Parent body degassing may have also played a role. Relative depletion of volatile siderophile elements is not, however, a universal feature of high-Ni meteorites. The SBT and Milton pallasite are Ni-rich, but less depleted in the more volatile siderophile elements. Nickel enrichment was likely driven by oxidation of Fe metal during parent body accretion or core segregation. Oxidation of the Tishomingo and Willow Grove parent bodies may have occurred at ~ IW + 1, indicated by relative Mo and W depletions due to metal/water reaction during differentiation. Late-stage reduction, indicated by the presence of Cr-bearing sulfides in Tishomingo and IVB irons, may have resulted from exhaustion of the oxidant.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Stability of zirconium hydride

This reports complete Milestone M2.2.1 Stability of zirconium hydride: Experimental investigation of the hydrogen concentration of encapsulated zirconium hydride before and after joining. In this milestone, we first report the successful fabrication of crack-free bulk zirconium hydride by using the ORNL static hydriding system. The fabricated hydride was characterized by using X-ray diffraction (XRD) and X-ray computed tomography (XCT). XRD results showed that the δ-phase zirconium hydride, α-zirconium, and ε-phase hydride were present. XCT confirmed the absence of the internal cracking. The hydrogen concentration was determined by the weight change before and after hydrogen loading, given the fact that the oxide phase was not found during XRD analysis. Two metallic cladding materials, i.e., molybdenum and FeCrAl, were selected to encapsulate the fabricated zirconium hydride pellets. Demonstration capsules were designed and machined. Mo crucible was successfully sealed by using a combination of electron beam welding and gas tungsten arc welding. Due to the undesired neutronics property of Mo, further investigation of this cladding material was not pursued. Electron beam welding and laser beam welding were employed to seal the FeCrAl capsules. XRD were performed on the zirconium hydride before and after the sealing. The results showed that the welding process has negligible impact on the hydrogen content in the FeCrAl-canned zirconium hydride. The presented work fulfilled the proposed work under this milestone and paves a pathway to fabricate single-phase zirconium hydride and to develop robust cladding materials to can bulk zirconium hydride.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Article with transparent conductive layer and method of making the same

A method of making a coated article includes forming a first coating over a first surface of a substrate; and forming a second coating over a second surface of the substrate. The second coating includes a first conductive layer including tin oxide and at least one material selected from the group consisting of tungsten, molybdenum, and niobium.

14 SOLAR ENERGY↗
DOE OSTI2020

Article with transparent conductive oxide coating

A solar cell includes a first substrate having a first surface and a second surface. An underlayer is located over the second surface. A first conductive layer is located over the underlayer. An overlayer is located over the first conductive layer. A semiconductor layer is located over the conductive oxide layer. A second conductive layer is located over the semiconductor layer. The first conductive layer includes a conductive oxide and at least one dopant selected from the group consisting of tungsten, molybdenum, niobium, and/or fluorine.

14 SOLAR ENERGY↗
DOE OSTI2022

Silicon alloying enhances fast heating rate combustion of aluminum particles

Alloys and composites of aluminum (Al) have shown promise in regulating and enhancing particle combustion for energy generation applications. Recent work on aluminum-silicon (Al-Si) spherical alloy particles has shown improved combustion at low heating rates through enhanced diffusion accompanying a lower melting temperature. This study extends reactivity analysis to higher heating rates, comparing oxidation of Al-Si with Al. Flame speeds of Al-Si powder mixed with molybdenum trioxide (MoO 3 ) powder (Al-Si+MoO 3 ) exhibited a faster transition to steady propagation relative to Al+MoO 3 . Bomb calorimetry experiments revealed up to 5.8% greater early temperature rise for Al-Si powder. Rapid steady propagation for Al-Si mixture and faster temperature rise for Al-Si particles were attributed to accelerated kinetics evidenced in thermal equilibrium analysis of the mixtures using a differential scanning calorimeter (DSC). Larger DSC exotherms in the early stages of oxidation (i.e., 480–720 °C) correlated with early heat release and promoted steady flame propagation for Al-Si+MoO 3 compared with Al+MoO 3 . Furthermore, in multiple heating rate DSC studies, Al-Si+MoO 3 ignited at a lower heating rate (i.e., 15 ⁰C/min) than Al+MoO 3 (i.e., 20 ⁰C/min). Both mixtures ignited at temperatures less than 625 °C which is above the melting temperature of Al-Si (574 °C) and below Al (659 °C). Thus, alloy particle fuels with enhanced diffusion-controlled kinetics promote steady flame propagation and show promise for energy generation applications. This is especially promising for technologies driven by enhanced condensed phase combustion such as some propellant additives or applications dependent on reliable burn rates such as pyrotechnic time delay formulations and primers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Single-Site Carbon-Supported Metal-Oxo Complexes in Heterogeneous Catalysis: Structure, Reactivity, and Mechanism

When early transition metal complexes are molecularly grafted onto catalyst supports, well-defined, surface-bound species are created, which are highly active and selective single-site heterogeneous catalysts (SSHCs) for diverse chemical transformations. Further, in this minireview, we analyze and summarize a less conventional type of SSHC in which molybdenum dioxo species are grafted onto unusual carbon-unsaturated scaffolds, such as activated carbon, reduced graphene oxide, and carbon nanohorns. The choice of earth-abundant, low-toxicity, versatile metal constituents, and various carbon supports illustrates “catalyst by design” principles and yields insights into new catalytic systems of both academic and technological interest. Here, we summarize experimental and computational investigations of the bonding, electronic structure, reaction scope, and mechanistic pathways of these unusual catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Single‐Site Carbon‐Supported Metal‐Oxo Complexes in Heterogeneous Catalysis: Structure, Reactivity, and Mechanism

Abstract When early transition metal complexes are molecularly grafted onto catalyst supports, well‐defined, surface‐bound species are created, which are highly active and selective single‐site heterogeneous catalysts (SSHCs) for diverse chemical transformations. In this minireview, we analyze and summarize a less conventional type of SSHC in which molybdenum dioxo species are grafted onto unusual carbon‐unsaturated scaffolds, such as activated carbon, reduced graphene oxide, and carbon nanohorns. The choice of earth‐abundant, low‐toxicity, versatile metal constituents, and various carbon supports illustrates “catalyst by design” principles and yields insights into new catalytic systems of both academic and technological interest. Here, we summarize experimental and computational investigations of the bonding, electronic structure, reaction scope, and mechanistic pathways of these unusual catalysts.

Liu, Yiqi↗
DOE OSTI2022

Computational Modeling of Multi-Pass Rolling Parameters Effect on Resulting Fuel Foil Shape

A focus of the U.S. Department of Energy is to improve production yield and reduce the cost of Low Enriched Uranium (LEU)-molybdenum alloy (U-10Mo) monolithic fuel plates that will be replacing High Enriched Uranium (HEU) oxide dispersion fuels used currently in the United States High Performance Research Reactors (USHPRR). One area of improvement is lowering the high transverse waviness and longitudinal waviness currently present within rolled foils prior to cladding to produce fuel plates. Traditional rolling manufacturing techniques for other metal foils use winders to pull and straighten the foil as it is rolled back and forth to the final thickness. This approach cannot be used to roll thin U-10Mo foils (0.008-0.025” thick) because only small castings can be rolled due to nuclear criticality safety concerns. As a result, the fuel foils are too short (1 m in length) to use traditional winders. Therefore, it is crucial to identify other rolling parameters (i.e., roller friction, axial tension load, roller diameter, and roll pass reduction percent) that might reduce transverse waviness and longitudinal waviness in the rolled fuel foil and develop a high-yield, low-cost multi-pass rolling manufacturing process. This report documents a systematic finite element modeling study to investigate the effects of numerous rolling parameters to reduce resulting transverse waviness and longitudinal waviness in the fuel foil during multi-pass rolling of U-10Mo foils. The rolling of a U-10Mo plate with initial dimensions of 1”x1”x 0.048” is modeled using Abaqus CAE. This rolling is modeled to undergo eight 20% reduction roll passes to a final fuel foil thickness of 0.01”. The elastic-plastic constitutive model of the U-10Mo alloy was input to the fuel foil rolling model. The rollers were modeled as rigid bodies. A comparison of rolling friction coefficients of 0.3 and 0.7 over a wide range of applied axial tension loads were investigated in order to evaluate the effect of using a lubricant during rolling. The effect of roller diameter on the resulting transverse waviness and longitudinal waviness of the fuel foil over a wide range of axial tension loads were also investigated by modeling rollers 7/8” and 3.75” in diameter. The results of this systematic finite element method study will aid manufacturers in producing low transverse waviness and reduced longitudinal waviness in U-10Mo fuel foils.

U-10Mo, FEA, Rolling, Residual Stress, Fuel Foil↗
DOE OSTI2020

Identifying and Tuning the In Situ Oxygen-Rich Surface of Molybdenum Nitride Electrocatalysts for Oxygen Reduction

Rigorous in situ studies of electrocatalysts are required to enable the design of higher performing materials. Nonplatinum group metals for oxygen reduction reaction (ORR) catalysis containing light elements such as O, N, and C are known to be susceptible to both ex situ and in situ oxidation, leading to challenges associated with ex situ characterization methods. We have previously shown that the bulk O content plays an important role in the activity and selectivity of Mo–N catalysts, but further understanding of the role of composition and morphological changes at the surface is needed. Here, we report the measurement of in situ surface changes to a molybdenum nitride (MoN) thin film under ORR conditions using grazing incidence X-ray absorption and reflectivity. We show that the half-wave potential of MoN can be improved by ~90 mV by potential conditioning up to 0.8 V versus RHE. Utilizing electrochemical analysis, dissolution monitoring, and surface-sensitive X-ray techniques, we show that under moderate polarization (0.3–0.7 V vs RHE) there is local ligand distortion, O incorporation, and amorphization of the MoN surface, without changes in roughness. Furthermore, with a controlled potential hold procedure, we show that the surface changes concurrent with potential conditioning are stable under ORR relevant potentials. Conversely, at higher potentials (≥0.8 V vs RHE), the film incorporates O, dissolves, and roughens, suggesting that in this higher potential regime, the performance enhancements are due to increased access to active sites. Density functional theory calculations and Pourbaix analysis provide insights into film stability and O incorporation as a function of potential. These findings coupled with in situ electrochemical surface-sensitive X-ray techniques demonstrate an approach to studying nontraditional surfaces in which we can leverage our understanding of surface dynamics to improve performance with the rational, in situ tuning of active sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Control of High-Temperature Static and Transient Thermomechanical Behavior of SiMo Ductile Iron by Al Alloying

Abstract Silicon and molybdenum ( SiMo ) ductile iron is commonly used for exhaust manifolds because these components experience thermal cycling in oxidizing environment, which requires resistance to fatigue during transient thermomechanical loads. Previous studies have demonstrated that alloying elements, such as Al , to SiMo ductile iron reduces the amount of surface degradation during static high-temperature exposure. However, deterioration of sphericity of the graphite nodules and a decrease in ductility could affect the tendency of cracking during thermal cycling. In this article, the effect of Al alloying on static and transient thermomechanical behavior of SiMo ductile iron was investigated to optimize the amount of Al alloying. A thermodynamic approach was used to confirm the effect of the Al alloying on the phase transformations in two SiMo cast irons, alloyed by 1.8% Al and 3% Al . These two alloys were cast in a laboratory along with the baseline SiMo ductile iron. Several experimental methods were used to evaluate the dimensional stability, physical properties, static oxidation, and failure resistance during constrained thermal cycling testing to compare their high-temperature capability. Experimental results verified that Al alloying increases the temperature range and decreases volume change during eutectoid transformation, which together with enhancement of oxidation protection improved the dimensional stability. Thermocycling tests showed that the number of cycles to failure depends on the amount of Al alloying and the applied high-temperature exposure during each cycle. SEM/EDX, high-resolution TEM and µCT analysis were used to verify the mechanism resulting from the Al alloying protection. It was shown that an optimal level of Al alloying for balancing oxidation and thermal cracking resistance depends on thermomechanical conditions of application.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct conversion of methane to aromatics and hydrogen via a heterogeneous trimetallic synergistic catalyst

Abstract Non-oxidative methane dehydro-aromatization reaction can co-produce hydrogen and benzene effectively on a molybdenum-zeolite based thermochemical catalyst, which is a very promising approach for natural-gas upgrading. However, the low methane conversion and aromatics selectivity and weak durability restrain the realistic application for industry. Here, a mechanism for enhancing catalysis activity on methane activation and carbon-carbon bond coupling has been found to promote conversion and selectivity simultaneously by adding platinum–bismuth alloy cluster to form a trimetallic catalyst on zeolite (Pt-Bi/Mo/ZSM-5). This bimetallic alloy cluster has synergistic interaction with molybdenum: the formed CH 3 * from Mo 2 C on the external surface of zeolite can efficiently move on for C-C coupling on the surface of Pt-Bi particle to produce C 2 compounds, which are the key intermediates of oligomerization. This pathway is parallel with the catalysis on Mo inside the cage. This catalyst demonstrated 18.7% methane conversion and 69.4% benzene selectivity at 710 °C. With 95% methane/5% nitrogen feedstock, it exhibited robust stability with slow deactivation rate of 9.3% after 2 h and instant recovery of 98.6% activity after regeneration in hydrogen. The enhanced catalytic activity is strongly associated with synergistic interaction with Mo and ligand effects of alloys by extensive mechanism studies and DFT calculation.

03 NATURAL GAS↗