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At least 703 records · Page 39

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NASA NTRS1973

Real-time incoherent-to-coherent optical converter

Description of a real-time incoherent-to-coherent optical converter designed for application in image processing systems. The converter utilizes the photoconductivity effect of the compound Bi(12)SiO(20) for spatial modulation of electrical polarization in the compound. An optically absorbed write-in image is stored as an image polarization pattern in the device. Readout is effectuated electrooptically by using phase retardation in a polarized coherent light beam during the passage through the crystal. The operating mode required for achieving continuous image conversion with a high-speed recyclability is discussed. The performance characteristics of the converter are given and the fabrication technology is described.

Vohl, P.↗

NASA NTRS1975

DSN research and technology support

The activities at the Venus Station (DSS 13) and the Microwave Test Facility, both operated by the Development Support Group, during the 6-month period ending October 15, 1975, were discussed and progress noted. Successful remote operation of the Venus Station from Pasadena during a pulsar observing track was described, along with significant tracking of the planet Venus in an interferometric planetary radar mode. Completion of the first phase of the demonstration of long-distance (1.6-km) transmission of microwave power was reported, with an RF-to-dc conversion efficiency of better than 80% and 30 kW of dc recovered. Routine transmission of clock synchronization signals to the overseas complexes with 64-m antenna stations was also discussed, and extensive analysis of a reported problem with the DSS 14 HV dc power supply which resulted in excessive ripple voltage interfering with transmitter operation was described.

E. B. Jackson↗

NASA NTRS1984

Mossbauer spectroscopy and X-ray diffraction of samples from the Santa Catharina iron meteorite

Conversion electron Mossbauer spectroscopy (CEMS) of samples from the Santa Catharina iron meteorite shows the presence of the ordered iron-nickel phase with 50% Ni, tetrataenite, and of the paramagnetic iron-nickel phase with 25% Ni. The FeNi phase with 50% Ni amounts to 70% of the iron-nickel alloys. Futhermore, the CEM spectra show the presence of small peaks from one or more spinel compounds. These small peaks are more pronounced when regions near the rim of the samples are analyzed. The X-ray diffraction of different areas of the samples, both optically dark and optically light areas, shows the presence of a diffraction pattern from a single f.c.c. lattice with a lattice parameter of a=3.58A This means that the two different Fe-Ni phases seen in the CEMS analysis occupy the same lattice. The X-ray photographs also show the presence of super-structure reflections from the ordered FeNi phase, and that the orientation of the f.c.c. lattice is the same within the whole sample.

Roy-Poulsen, H.↗

NASA NTRS1991

Design of high power electromechanical actuator for thrust vector control

NASA-Marshall has undertaken the development of electromechanical actuators (EMAs) for thrust vector control (TVC) augmentation system implementation. The TVC EMA presented has as its major components two three-phase brushless dc motors, a two-pass gear-reduction system, and a roller screw for rotary-to-linear motion conversion. System control is furnished by a solid-state electronic controller and power supply; a pair of resolvers deliver position feedback to the controller, such that precise positioning is achieved. Peformance comparisons have been conducted between the EMA and comparable-performance hydraulic systems applicable to TVCs.

Cowan, J. R.↗

NASA NTRS1992

Reactive nitrogen, ozone, and nitrate aerosols observed in the Arctic stratosphere in January 1990

Ozone mixing ratios in the vicinity of the 525-K potential temperature surface in January and early February of 1990 were observed to decrease sharply across the edge of the vortex boundary, where the vortex position was estimated from Ertel's potential vorticity. The changes in NO(y) mixing ratio with respect to altitude measured on January 18 and 31 were quite well correlated with those of ozone between 15 and 24 km, indicating that NO(y) also had a large gradient across the edge of the vortex. This is interpreted as being mainly due to the significant denitrification that occurred inside the vortex. The total amount of gas and particulate phase HNO3 was close to the NO(y) amount at the altitude of the 22- to 23-km region, suggesting that the conversion of non-HNO3 reactive nitrogen to HNO3 had occurred with a PSC.

Kondo, Y.↗

NASA NTRS1993

WISPER: Wirless Space Power Experiment

The 1993 Advanced Design Project at the University of Alaska Fairbanks was to design a spacecraft as a technology demonstration of wireless power transmission (WPT). With cost effectiveness as a design constraint, a micro-satellite in low earth orbit (LEO) was chosen for the mission. Existing and near term technologies were analyzed and selected for the project. In addition to the conceptual design of the payload, support systems, and structure, the analysis included attention to safety, environmental impact, cost, and schedule for construction and operation. Wireless power beaming is not a new concept. Experimental demonstrations and study efforts have continued since the early 1960's. With the latest progress in transmitter and receiver technology, the next natural step is to beam power from earth to space. This proposed flight demonstration will advance the science of power beaming and prove the viability of various applications of WPT in space. Two methods of power beaming will be examined during the two separate phases of the spacecraft life. The first phase will demonstrate the technology and examine the theory of microwave power transmission at a high frequency. Special aspects of the first phase will include a highly accurate attitude control system and a 14 m inflatable parabolic antenna. The second phase will investigate the utilization of high intensity laser power using modified photovoltaic arrays. Special instrumentation on the spacecraft will measure the conversion efficiency from the received microwave or laser power to direct current power.

Hawkins, Joseph↗

NASA NTRS1994

Planar rotational magnetic micromotors with integrated shaft encoder and magnetic rotor levitation

Deep x-ray lithography and electroplating may be combined to form a fabrication tool for micromechanical devices with large structural heights, to 500 micron, and extreme edge acuities, less than 0.1 micron-run-out per 100 micron of height. This process concept which originated in Germany as LIGA may be further extended by adding surface micromachining. This extension permits the fabrication of precision metal and plastic parts which may be assembled into three-dimensional micromechanical components and systems. The processing tool may be used to fabricate devices from ferromagnetic material such as nickel and nickel-iron alloys. These materials when properly heat treated exhibit acceptable magnetic behavior for current to flux conversion and marginal behavior for permanent magnet applications. The tool and materials have been tested via planar, magnetic, rotational micromotor fabrication. Three phase reluctance machines of the 6:4 configuration with 280 micron diameter rotors have been tested and analyzed. Stable rotational speeds to 34,000 rpm with output torques above 10 x 10(exp -9) N-m have been obtained. The behavior is monitored with integrated shaft encoders which are photodiodes which measure the rotor response. Magnetic levitation of the rotor via reluctance forces has been achieved and has reduced frictional torque losses to less than 1 percent of the available torque. The results indicate that high speed limits of these actuators are related to torque ripple. Hysteresis motors with magnetic bearings are under consideration and will produce high speed rotational machines with excellent sensor application potential.

Guckel, Henry↗

DOE OSTI2025

Enabling ITO-free perovskite solar cells through n-doped poly(benzodifurandione) (n-PBDF) electrodes

The burgeoning commercialization of perovskite solar cells (PSCs) is propelled by their exceptional power conversion efficiency (PCE), enhanced stability, and ease of fabrication. However, the rigidity of mainstream transparent conductive oxides (TCOs) limits the adaptability of PSCs to various application scenarios. Although alternative materials such as silver nanowires, carbon nanotubes, graphene, and PEDOT:PSS have been evaluated, the p-type nature confines their device designs to inverted architecture and restricts broader applicability. Here, for the first time, a conducting polymer electrode based on n-doped poly(benzodifurandione) (n-PBDF) was used to replace TCOs in PSCs. The n-PBDF electrodes can be readily fabricated via low-temperature, solution-based processes, indicating substantial potential for reducing manufacturing costs. Furthermore, its integration into PSCs has negligible effect on the phase, morphology, or photophysical properties of the perovskite layer, which is comparable to the typical TCOs. After optimization, the n-PBDF-based device achieves a power conversion efficiency of 12.70 and 11.23%, for rigid and flexible devices, respectively. Our study provides a promising alternative to the widely used TCOs in PSCs, highlighting the advantages of using n-doped conducting polymers in terms of processability and flexibility.

Kumar, Prashant [Purdue University, West Lafayette↗

DOE OSTI2022

Formation of a Secondary Phase in Thermally Evaporated MAPbI 3 and Its Effects on Solar Cell Performance

Thermal evaporation is a promising deposition technique to scale up perovskite solar cells (PSCs) to large areas, but the lack of understanding of the mechanisms that lead to high-quality evaporated methylammonium lead triiodide (MAPbI 3 ) films gives rise to devices with efficiencies lower than those obtained by spin coating. Here this work investigates the crystalline properties of MAPbI 3 deposited by the thermal coevaporation of PbI 2 and MAI, where the MAI evaporation rate is controlled by setting different temperatures for the MAI source and the PbI 2 deposition rate is controlled with a quartz crystal microbalance (QCM). Using grazing incident wide-angle X-ray scattering (GIWAXS) and X-ray diffraction (XRD), we identify the formation of a secondary orthorhombic phase (with a Pnma space group) that appears at MAI source temperatures below 155 °C. With synchrotron-based X-ray fluorescence (XRF) microscopy, we show that the changes in crystalline phases are not necessarily due to changes in stoichiometry. The films show a stochiometric composition when the MAI source is heated between 140 to 155 °C, and the samples become slightly MAI rich at 165 °C. Increasing the MAI temperature beyond 165 °C introduces an excess of MAI in the film, which promotes the formation of films with low crystallinity that contain low-dimensional perovskites. When they are incorporated in solar cells, the films deposited at 165 °C result in the champion power conversion efficiency, although the presence of a small amount of low-dimensional perovskite may lead to a lower open-circuit voltage. We hypothesize that the formation of secondary phases in evaporated films limits the performance of PSCs and that their formation can be suppressed by controlling the MAI source temperature, bringing the film toward a phase-pure tetragonal structure. Control of the phases during perovskite evaporation is therefore crucial to obtain high-performance solar cells.

36 MATERIALS SCIENCE↗

NASA NTRS2008

WGM Resonators for Terahertz-to-Optical Frequency Conversion

Progress has been made toward solving some practical problems in the implementation of terahertz-to-optical frequency converters utilizing whispering-gallery-mode (WGM) resonators. Such frequency converters are expected to be essential parts of non-cryogenic terahertz- radiation receivers that are, variously, under development or contemplated for a variety of applications in airborne and spaceborne instrumentation for astronomical and military uses. In most respects, the basic principles of terahertz-to-optical frequency conversion in WGM resonators are the same as those of microwave (sub-terahertz)-to-optical frequency conversion in WGM resonators, various aspects of which were discussed in the three preceeding articles. To recapitulate: In a receiver following this approach, a preamplified incoming microwave signal (in the present case, a terahertz signal) is up-converted to an optical signal by a technique that exploits the nonlinearity of the electromagnetic response of a whispering-gallery-mode (WGM) resonator made of LiNbO3 or another suitable electro-optical material. Upconversion takes place by three-wave mixing in the resonator. To ensure the required interaction among the optical and terahertz signals, the WGM resonator must be designed and fabricated to function as an electro-optical modulator while simultaneously exhibiting (1) resonance at the required microwave and optical operating frequencies and (2) phase matching among the microwave and optical signals circulating in the resonator. Downstream of the WGM resonator, the up-converted signal is processed photonically by use of a tunable optical filter or local oscillator and is then detected. The practical problems addressed in the present development effort are the following: Satisfaction of the optical and terahertz resonance-frequency requirement is a straightforward matter, inasmuch as the optical and terahertz spectra can be measured. However, satisfaction of the phase-matching requirement is more difficult. The approach followed in the present development is to perform computer simulations of the microwave and optical signals circulating in the resonator to test for phase matching. To enable excitation of the terahertz WGM resonator mode, it is also necessary to ensure phase matching between that mode and the incoming terahertz radiation. In the present development, the incoming signal is coupled into the WGM resonator via a tapered waveguide in the form of a fused silica rod. The phase-matching requirement is satisfied at one point along the taper; the rod is positioned with this point in proximity to the WGM resonator. To maximize the conversion efficiency, it is necessary to maximize the spatial overlap among the terahertz and optical modes in the WGM resonator. In the absence of a special design effort to address this issue, there would be little such overlap because, as a consequence of a large difference between wavelengths, the optical and terahertz modes would be concentrated at different depths from the rim of a WGM resonator. In the present development, overlap is ensured by constructing the WGM resonator as a ring (see figure) so thin that the optical and terahertz modes are effectively forced to overlap.

Strekalov,Dmitry↗

DOE OSTI2020

In-Operando Study of Shape Retention and Microstructure Development in a Hydrolyzing Sol–Gel Ink during 3D-Printing

3D printing of amorphous and crystalline ceramics is of paramount importance for the fabrication of a wide range of devices with applications across different technology fields. Printed ceramics are remarkably enabled by the sol-gel synthesis method in conjunction with continuous filament direct ink writing. During printing, multiple processes contribute to the evolution of inks including shape retention, chemical conversion, solidification, and microstructure formation. Traditionally, depending on the ink composition and printing environment, several mechanisms have been associated with the shape retention and solidification of 3D printed structures: gelation, rapid solvent evaporation, energy-driven phase transformation, and chemical-driven phase transformation. Understanding the fundamental differences between these mechanisms becomes key since they strongly influence the spatiotemporal evolution of the materials, as the out-of-equilibrium processes inherent to the extrusion, relaxation, and solidification of printed materials have significant effects on the materials properties. Herein, we investigate the shape retention mechanism and the hydrolysis-induced material conversion and microstructure formation during the 3D printing of a water reactive sol-gel ink that transforms into titanium dioxide-based ceramic. This study aims at identifying characteristic mechanisms associated with the material transformation, establishing connections between the microstructure development and the timescales associated with solidification under operando 3D-printing conditions. The investigation of this material's out-of-equilibrium pathways under processing conditions is enabled by time-resolved coherent X-ray scattering, providing simultaneous access to temporospatially resolved microstructural and dynamics information. Furthermore, we explore X-ray speckle tracking as a tool to resolve deformations of the microstructure in a printed filament associated with the deposition of consecutive filaments. Through this work, we aim at providing a fundamental understanding of the relationships behind these transformative processes in 3D printing and their timescales as the basis for achieving unprecedented control over printed materials microstructure.

36 MATERIALS SCIENCE↗

NASA NTRS2004

Aqueous Alteration of Carbonaceous Chondrites: New Insights from Comparative Studies of Two Unbrecciated CM2 Chondrites, Y 791198 and ALH 81002

Carbonaceous chondrites are an important resource for understanding the physical and chemical conditions in the early solar system. In particular, a long-standing question concerns the role of water in the cosmochemical evolution of carbonaceous chondrites. It is well established that extensive hydration of primary nebular phases occurred in the CM and CI chondrites, but the location where this alteration occurred remains controversial. In the CM2 chondrites, hydration formed secondary phases such as serpentine, tochilinite, pentlandite, carbonate and PCP. There are several textural observations which suggest that alteration occurred before the accretion of the final CM parent asteroid, i.e. preaccretionary alteration. Conversely, there is a significant body of evidence that supports parent-body alteration. In order to test these two competing hypotheses further, we studied two CM chondrites, Y-791198 and ALH81002, two meteorites that exhibit widely differing degrees of aqueous alteration. In addition, both meteorites have primary accretionary textures, i.e. experienced minimal asteroidal brecciation. Brecciation significantly complicates the task of unraveling alteration histories, mixing components that have been altered to different degrees from different locations on the same asteroidal parent body. Alteration in Y-791198 is mostly confined to chondrule mesostases, FeNi metal and fine-grained matrix and rims. In comparison, the primary chondrule silicates in ALH81002 have undergone extensive replacement by secondary hydrous phases. This study focuses on compositional and textural relationships between chondrule mesostasis and the associated rim materials. Our hypothesis is: both these components are highly susceptible to aqueous alteration and should be sensitive recorders of the alteration process. For parent body alteration, we expect systematic coupled mineralogical and compositional changes in rims and altered mesostasis, as elemental exchange between these components occurs. Conversely, for preaccretionary alteration, there should be no clear relationships between the rims and mesostases.

Chizmadia, L. J.↗

DOE OSTI2025

Understanding Differences in Water Adsorption Isotherms: Structural Variations, Force Fields, and Monte Carlo Simulation Approaches

Accurate prediction of water adsorption in micro- and mesoporous materials with hydrophobic pores is essential for the design and characterization of advanced adsorbent materials for separation and energy applications. Here, we assess the reproducibility and consistency of water adsorption isotherms in two microporous all-silica MFI zeolite structures (MFI-K and MFI-O) using two different zeolite force fields and three simulation approaches: grand canonical Monte Carlo (GCMC), Gibbs ensemble Monte Carlo (GEMC), and transition matrix Monte Carlo (TMMC). We demonstrate that consistent treatment of the bulk fluid phase in GCMC and TMMC simulations is critical for reconciling isotherms across methods, and we construct simulation-based equations of state for the TIP4P water model to enable rigorous fugacity-to-pressure conversions. Large shifts in the isotherms are observed for two zeolite force fields developed using different parametrization strategies, with the GCS force field representing implicitly a defect-containing all-silica zeolite, whereas the TraPPE-zeo force field accurately represents an essentially defect-free all-silica zeolite. While water in the van Koningsveld structure of MFI exhibits a first-order phase transition and condensation-like step for adsorption near room temperature, water in the Olson structure of MFI displays continuous adsorption, attributed to differences in the adsorption free energy landscapes. Structural analysis reveals that small geometric variations, particularly Si–O–Si bond angles near the strongest adsorption sites, lead to these substantial differences in adsorption behavior. Furthermore, our results highlight the sensitivity of simulated water adsorption isotherms in hydrophobic frameworks to seemingly small differences in the framework structures, force field parametrization, and simulation approaches.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Reliability of Copper Inverse Opal Surfaces for Extreme-Heat-Flux Micro-Coolers in Low-Global-Warming-Potential Refrigerant R-1233zd Pool Boiling Experiments

This presentation provides a brief snapshot of the InterPACK paper InterPACK2023-113781. The paper explores copper inverse opal (CIO) surface reliability in pool boiling experiments in water and a new, low-global-warming-potential (GWP = 1) hydrofluoroolefin (HFO) refrigerant R-1233zd. The CIO-based structure is intended to develop enhanced two-phase heat transfer surfaces for extreme-heat-flux (approximately 1 kW/cm2) micro-coolers. In this study, a limited number of pool boiling experiments were performed using water and HFO-1233zd fluid, and the reliability of the CIO-based surfaces was evaluated. Critical heat flux (CHF) values in HFO-1233zd at 40 Degrees Celsius to 45 Degrees Celsius saturation temperatures and the corresponding saturation pressures were also measured. The CHF values with the refrigerant are significantly lower compared to those with water, but the refrigerant allows for a wider usable temperature range in the end application of the micro-coolers and is not limited to data centers with controlled ambient conditions. Reliability experiments with CIO surface samples - involving pool boiling with water on the CIO surfaces for approximately 48 hours and with HFO-1233zd for 144 hours - showed no structural degradation of the enhanced surface or any significant performance drop in heat transfer coefficients. The CIO surface samples in water were oxidized, most likely due to the presence of air in water and in the experimental vessel.

critical heat flux↗

DOE OSTI2021

Synergistic Multisites Fe 2 Mo 6 S 8 Electrocatalysts for Ambient Nitrogen Conversion to Ammonia

Electrochemical hydrogenation of N 2 under ambient conditions is attractive for sustainable and distributable NH 3 production but is limited by the lack of selective electrocatalysts. In this work, we describe active site motifs based on the Chevrel phase chalcogenide Fe 2 Mo 6 S 8 that exhibit intrinsic activities for converting N 2 to NH 3 in aqueous electrolytes. Despite having a very low specific surface area of ~2 m 2 /g, this catalyst exhibited a Faradaic efficiency of 12.5% and an average rate of 70 μg h –1 mg cat –1 for NH 3 production at -0.20 V vs RHE. Such activities were attributed to the unique composition and structure of Fe 2 Mo 6 S 8 that provide synergistic multisites for activating and associating key reaction intermediates. Specifically, Fe/Mo sites assist adsorption and activation of N 2 , whereas S sites stabilize hydrogen intermediate H ad * for N 2 hydrogenation. Fe in Fe 2 Mo 6 S 8 enhances binding of S with H ad * and thus inhibits the competing hydrogen evolution reaction. The spatial geometry of Fe, Mo, and S sites in Fe 2 Mo 6 S 8 promotes conversion of N 2 –H ad * association intermediates, reaching a turnover frequency of ~0.23 s –1 for NH 3 production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Real-Time Wave Energy Converter Control Using Instantaneous Frequency

Wave Energy Converters (WECs) rely on effective Power Take-Off (PTO) control strategies to maximize energy absorption under dynamic sea conditions. Traditional hydrodynamic modeling techniques may require computationally intensive convolution calculations, making real-time control implementation challenging. This paper presents an alternative approach by leveraging instantaneous frequency estimation to dynamically adjust PTO damping in response to varying wave frequencies. Two real-time frequency estimation methods are explored: the Hilbert Transform (HT) and Phase-Locked Loop (PLL). The Hilbert Transform method provides accurate frequency tracking but introduces a delayed response due to its dependence on causal data. Conversely, the PLL approach demonstrates strong potential in frequency tracking but requires careful gain tuning, particularly in complex sea states. Comparative evaluations across multiple test cases—including sinusoidal variations, amplitude steps, frequency step changes, and real-world JONSWAP spectrum waves—highlight the strengths and limitations of each method. The two different PTO control techniques across the various frequency estimation methods were tested under real-sea states using a state-space model of a point-absorbing Wave Energy Converter. The Capture Width Ratio (CWR) is used as a performance metric, with results showing that the HT achieves a 10.6% improvement, while the PLL estimation yields a 0.9% improvement relative to the fixed parameter control baseline. These results highlight the effectiveness of real-time frequency estimation in improving energy absorption compared to static control parameters.

WEC control↗

NASA NTRS1996

A Study of the Development of Steady and Periodic Unsteady Turbulent Wakes Through Curved Channels at Positive, Zero, and Negative Streamwise Pressure Gradients, Part 1

The turbomachinery wake flow development is largely influenced by streamline curvature and streamwise pressure gradient. The objective of this investigation is to study the development of the wake under the influence of streamline curvature and streamwise pressure gradient. The experimental investigation is carried out in two phases. The first phase involves the study of the wake behind a stationary circular cylinder (steady wake) in curved channels at positive, zero, and negative streamwise pressure gradients. The mean velocity and Reynolds stress components are measured using a X-hot-film probe. The measured quantities obtained in probe coordinates are transformed to a curvilinear coordinate system along the wake centerline and are presented in similarity coordinates. The results of the steady wakes suggest strong asymmetry in velocity and Reynolds stress components. However, the velocity defect profiles in similarity coordinates are almost symmetrical and follow the same distribution as the zero pressure gradient straight wake. The results of Reynolds stress distributions show higher values on the inner side of the wake than the outer side. Other quantities, including the decay of maximum velocity defect, growth of wake width, and wake integral parameters, are also presented for the three different pressure gradient cases of steady wake. The decay rate of velocity defect is fastest for the negative streamwise pressure gradient case and slowest for the positive pressure gradient case. Conversely, the growth of the wake width is fastest for the positive streamwise pressure gradient case and slowest for the negative streamwise pressure gradient. The second phase studies the development of periodic unsteady wakes generated by the circular cylinders of the rotating wake generator in a curved channel at zero streamwise pressure gradient. Instantaneous velocity components of the periodic unsteady wakes, measured with a stationary X-hot-film probe, are analyzed by the phase averaging techniques. The temporal distribution of velocity and Reynolds stress components obtained in a stationary frame of reference are transformed to a spatial distribution in a relative frame of reference. Profiles of phase-averaged velocity and Reynolds stress distributions in the relative frame of reference and similarity coordinates are presented. The velocity defect and Reynolds stress distributions agree with the results of the wake development behind a stationary cylinder in the curved channel at zero streamwise pressure gradient. The phase-averaged third-order correlations, presented in the relative frame of reference and similarity coordinates, show pronounced asymmetric features.

Schobeiri, M. T.↗

DOE OSTI2024

Exploring the Impact of Active Site Structure on the Conversion of Methane to Methanol in Cu‐Exchanged Zeolites

Abstract In the past, Cu‐oxo or ‐hydroxy clusters hosted in zeolites have been suggested to enable the selective conversion of methane to methanol, but the impact of the active site's stoichiometry and structure on methanol production is still poorly understood. Herein, we apply theoretical modeling in conjunction with experiments to study the impact of these two factors on partial methane oxidation in the Cu‐exchanged zeolite SSZ‐13. Phase diagrams developed from first‐principles suggest that Cu‐hydroxy or Cu‐oxo dimers are stabilized when O 2 or N 2 O are used to activate the catalyst, respectively. We confirm these predictions experimentally and determine that in a stepwise conversion process, Cu‐oxo dimers can convert twice as much methane to methanol compared to Cu‐hydroxyl dimers. Our theoretical models rationalize how Cu‐di‐oxo dimers can convert up to two methane molecules to methanol, while Cu‐di‐hydroxyl dimers can convert only one methane molecule to methanol per catalytic cycle. These findings imply that in Cu clusters, at least one oxo group or two hydroxyl groups are needed to convert one methane molecule to methanol per cycle. This simple structure–activity relationship allows to intuitively understand the potential of small oxygenated or hydroxylated transition metal clusters to convert methane to methanol.

Chemistry↗