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DOE OSTI2025

Metal–Organic Frameworks as Catalysts for (De)Hydrogenation: Progress, Challenges, and Perspectives

Storing hydrogen through chemical bonding in liquid-organic hydrogen carriers (LOHCs) offers a safer and more practical approach for hydrogen transportation compared to physical liquefaction, which is limited by low volumetric efficiency and gas release. The efficiency of LOHC systems is highly dependent on effective catalysts, which are typically composed of transition metals supported on metal oxides. However, these materials often rely upon costly noble metals, and their nonuniform nature limits mechanistic insights and structure–function relationships that could improve catalyst design. Metal–organic frameworks (MOFs) are promising alternatives to existing catalysts due to their crystalline, tunable, and porous nature. However, their use as catalysts for (de)hydrogenation reactions remains largely underexplored. Related to this, we identify two general classes of MOFs reported as catalysts for (de)hydrogenation reactions: MOFs as scaffolds for catalytically active species and MOFs that function as reactive materials themselves. MOF composites anchor reactive nanoparticles or homogeneous species, imparting reactivity to the framework. The confinement effects experienced by the affixed species, combined with favorable substrate adsorption interactions or acid sites provided by the MOF, enhance the stability, selectivity, and activity of these catalysts for (de)hydrogenation reactions. Additionally, catalytically active MOFs often feature open metal sites at the node or undergo postsynthetic modification at either node or linker to impart reactivity. Here, taking inspiration from these materials, we outline the current state and key challenges of utilizing MOFs as (de)hydrogenation catalysts and propose research pathways to advance materials in this field for energy applications.

Catalysts↗

DOE OSTI2024

Rapid subsurface analysis of frequency-domain thermoreflectance images with K-means clustering

K-means clustering analysis is applied to frequency-domain thermoreflectance (FDTR) hyperspectral image data to rapidly screen the spatial distribution of thermophysical properties at material interfaces. Performing FDTR while raster scanning a sample consisting of 8.6 μm of doped-silicon (Si) bonded to a doped-Si substrate identifies spatial variation in the subsurface bond quality. Routine thermal analysis at select pixels quantifies this variation in bond quality and allows assignment of bonded, partially bonded, and unbonded regions. Performing this same routine thermal analysis across the entire map, however, becomes too computationally demanding for rapid screening of bond quality. To address this, K-means clustering was used to reduce the dimensionality of the dataset from more than 20 000 pixel spectra to just K = 3 component spectra. The three component spectra were then used to express every pixel in the image through a least-squares minimized linear combination providing continuous interpolation between the components across spatially varying features, e.g., bonded to unbonded transition regions. Fitting the component spectra to the thermal model, thermal properties for each K cluster are extracted and then distributed according to the weighting established by the regressed linear combination. Thermophysical property maps are then constructed and capture significant variation in bond quality over 25 μm length scales. The use of K-means clustering to achieve these thermal property maps results in a 74-fold speed improvement over explicit fitting of every pixel.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Structural analysis of the catalytic domain of Artemis endonuclease/SNM1C reveals distinct structural features

The endonuclease Artemis is responsible for opening DNA hairpins during V(D)J recombination and for processing a subset of pathological DNA double-strand breaks. Artemis is an attractive target for the development of therapeutics to manage various B cell and T cell tumors, because failure to open DNA hairpins and accumulation of chromosomal breaks may reduce the proliferation and viability of pre-T and pre-B cell derivatives. However, structure-based drug discovery of specific Artemis inhibitors has been hampered by a lack of crystal structures. Here, we report the structure of the catalytic domain of recombinant human Artemis. The catalytic domain displayed a polypeptide fold similar overall to those of other members in the DNA cross-link repair gene SNM1 family and in mRNA 3'-end-processing endonuclease CPSF-73, containing metallo-β-lactamase and β-CASP domains and a cluster of conserved histidine and aspartate residues capable of binding two metal atoms in the catalytic site. As in SNM1A, only one zinc ion was located in the Artemis active site. However, Artemis displayed several unique features. Unlike in other members of this enzyme class, a second zinc ion was present in the β-CASP domain that leads to structural reorientation of the putative DNA-binding surface and extends the substrate-binding pocket to a new pocket, pocket III. Moreover, the substrate-binding surface exhibited a dominant and extensive positive charge distribution compared with that in the structures of SNM1A and SNM1B, presumably because of the structurally distinct DNA substrate of Artemis. The structural features identified here may provide opportunities for designing selective Artemis inhibitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Diffusion of acceptor dopants in monoclinic 𝛽−Ga 2⁢ O 3

𝛽−Ga 2 ⁢O 3 is a promising material for next-generation power electronics because of its ultrawide band gap and high critical breakdown voltage. However, realizing its full potential requires precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in 𝛽−Ga 2 ⁢O 3 . We consider two key diffusion mechanisms: (i) interstitial diffusion under nonequilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the 𝑏 and 𝑐 axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{i}$ and Mg$^{2+}_{i}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the 𝑏 and 𝑐 axes, respectively. In contrast, Au$^{+}_{i}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{i}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{i}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{i}$ and Fe$^{2+}_{i}$ display the highest barriers, suggesting improved dopant retention under thermal stress. In conclusion, our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Defects↗

DOE OSTI2021

Structural basis for the specificity of PPM1H phosphatase for Rab GTPases

LRRK2 serine/threonine kinase is associated with inherited Parkinson’s disease. LRRK2 phosphorylates a subset of Rab GTPases within their switch 2 motif to control their interactions with effectors. Recent work has shown that the metal-dependent protein phosphatase PPM1H counteracts LRRK2 by dephosphorylating Rabs. PPM1H is highly selective for LRRK2 phosphorylated Rabs, and closely related PPM1J exhibits no activity towards substrates such as Rab8a phosphorylated at Thr72 (pThr72). Here, we have identified the molecular determinant of PPM1H specificity for Rabs. The crystal structure of PPM1H reveals a structurally conserved phosphatase fold that strikingly has evolved a 110-residue flap domain adjacent to the active site. The flap domain distantly resembles tudor domains that interact with histones in the context of epigenetics. Cellular assays, crosslinking and 3-D modelling suggest that the flap domain encodes the docking motif for phosphorylated Rabs. Consistent with this hypothesis, a PPM1J chimaera with the PPM1H flap domain dephosphorylates pThr72 of Rab8a both in vitro and in cellular assays. Therefore, PPM1H has acquired a Rab-specific interaction domain within a conserved phosphatase fold.

60 APPLIED LIFE SCIENCES↗

NASA NTRS1982

Refurbishment of SRB aluminum components by walnut hull blast removal of protective coatings

A test program was conducted to develop, optimize, and scale up an abrasive blasting procedure was developed for refurbishment of specific SRB components: aft skirt, forward skirt, frustrum, and painted piece parts. Test specimens utilizing 2219 T87 aluminum substrate of varying thicknesses were prepared and blasted at progressively increasing pressures with selected abrasives. Specimens were analyzed for material response. The optimum blasting parameters were determined on panel specimens and verified on a large cylindrical integrated test bed.

Colberg, W. R.↗

NASA NTRS1995

The control of stoichiometry in Epitaxial semiconductor structures. Interfacial Chemistry: Property relations. A workshop review

A workshop on the control of stoichiometry in epitaxial semiconductor structures was held on August 21-26, 1995 in the hotel Stutenhaus at Vesser in Germany. The secluded location of the workshop in the forest of Thuringia and its informal style stimulated extensive private discussions among the participants and promoted new contacts between young scientists from Eastern and Western Europe and the USA. Topics addressed by the presentations were interactions of precursors to heteroepitaxy and doping with the substrate surface, the control of interfacial properties under the conditions of heteroepitaxy for selected materials systems, methods of characterization of interfaces and native point defects in semiconductor heterostructures and an in depth evaluation of the present status of the control and characterization of the point defect chemistry for one specific semiconductor (ZnGeP2), including studies of both heterostructures and bulk single crystals. The selected examples of presentations and comments given here represent individual choices - made by the author to highlight major points of the discussions.

Bachmann, Klaus J.↗

NASA NTRS2013

Silicon Micromachined Microlens Array for THz Antennas

5 5 silicon microlens array was developed using a silicon micromachining technique for a silicon-based THz antenna array. The feature of the silicon micromachining technique enables one to microfabricate an unlimited number of microlens arrays at one time with good uniformity on a silicon wafer. This technique will resolve one of the key issues in building a THz camera, which is to integrate antennas in a detector array. The conventional approach of building single-pixel receivers and stacking them to form a multi-pixel receiver is not suited at THz because a single-pixel receiver already has difficulty fitting into mass, volume, and power budgets, especially in space applications. In this proposed technique, one has controllability on both diameter and curvature of a silicon microlens. First of all, the diameter of microlens depends on how thick photoresist one could coat and pattern. So far, the diameter of a 6- mm photoresist microlens with 400 m in height has been successfully microfabricated. Based on current researchers experiences, a diameter larger than 1-cm photoresist microlens array would be feasible. In order to control the curvature of the microlens, the following process variables could be used: 1. Amount of photoresist: It determines the curvature of the photoresist microlens. Since the photoresist lens is transferred onto the silicon substrate, it will directly control the curvature of the silicon microlens. 2. Etching selectivity between photoresist and silicon: The photoresist microlens is formed by thermal reflow. In order to transfer the exact photoresist curvature onto silicon, there needs to be etching selectivity of 1:1 between silicon and photoresist. However, by varying the etching selectivity, one could control the curvature of the silicon microlens. The figure shows the microfabricated silicon microlens 5 x5 array. The diameter of the microlens located in the center is about 2.5 mm. The measured 3-D profile of the microlens surface has a smooth curvature. The measured height of the silicon microlens is about 280 microns. In this case, the original height of the photoresist was 210 microns. The change was due to the etching selectivity of 1.33 between photoresist and silicon. The measured surface roughness of the silicon microlens shows the peak-to-peak surface roughness of less than 0.5 microns, which is adequate in THz frequency. For example, the surface roughness should be less than 7 microns at 600 GHz range. The SEM (scanning electron microscope) image of the microlens confirms the smooth surface. The beam pattern at 550 GHz shows good directivity.

Lee, Choonsup↗

NASA NTRS2015

Cyclic Oxidation and Hot Corrosion of NiCrY-Coated Disk Superalloy

Powder metallurgy disk superalloys have been designed for higher engine operating temperatures through improvement of their strength and creep resistance. Yet, increasing disk application temperatures to 704 C and higher could enhance oxidation and activate hot corrosion in harmful environments. Protective coatings could be necessary to mitigate such attack. Cylindrical coated specimens of disk superalloys LSHR and ME3 were subjected to thermal cycling to produce cyclic oxidation in air at a maximum temperature of 760 C. The effects of substrate roughness and coating thickness on coating integrity after cyclic oxidation were considered. Selected coated samples that had cyclic oxidation were then subjected to accelerated hot corrosion tests. The effects of this cyclic oxidation on resistance to subsequent hot corrosion attack were examined.

Hot corrosion↗

NASA NTRS2016

Cyclic Oxidation and Hot Corrosion of NiCrY-Coated Disk Superalloys

Powder metallurgy disk superalloys have been designed for higher engine operating temperatures through improvement of their strength and creep resistance. Yet, increasing disk application temperatures to 704 degrees Centigrade and higher could enhance oxidation and activate hot corrosion in harmful environments. Protective coatings could be necessary to mitigate such attack. Cylindrical coated specimens of disk superalloys LSHR and ME3 were subjected to thermal cycling to produce cyclic oxidation in air at a maximum temperature of 760 degrees Centigrade. The effects of substrate roughness and coating thickness on coating integrity after cyclic oxidation were considered. Selected coated samples that had cyclic oxidation were then subjected to accelerated hot corrosion tests. This cyclic oxidation did not impair the coating's resistance to subsequent hot corrosion pitting attack.

protective coating↗

DOE OSTI2017

Slippery liquid-infused porous surfaces having improved stability

Methods and articles disclosed herein relate to liquid repellant surfaces having selective wetting and transport properties. An article having a repellant surface includes a substrate comprising surface features with re-entrant curvature and an immobilized layer of lubricating liquid wetting over the surface features. The surface features with re-entrant curvature can be designed to provide high repellency even after failure or removal of the immobilized layer of lubricating liquid under certain operating conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Removal of Non-Specifically Bound Proteins Using Rayleigh Waves Generated on ST-Quartz Substrates

Label-free biosensors are plagued by the issue of non-specific protein binding which negatively affects sensing parameters such as sensitivity, selectivity, and limit-of-detection. In the current work, we explore the possibility of using the Rayleigh waves in ST-Quartz devices to efficiently remove non-specifically bound proteins via acoustic streaming. A coupled-field finite element (FE) fluid structure interaction (FSI) model of a surface acoustic wave (SAW) device based on ST-Quartz substrate in contact with a liquid loading was first used to predict trends in forces related to SAW-induced acoustic streaming. Based on model predictions, it is found that the computed SAW body force is sufficient to overcome adhesive forces between particles and a surface while lift and drag forces prevent reattachment for a range of SAW frequencies. We further performed experiments to validate the model predictions and observe that the excitation of Rayleigh SAWs removed non-specifically bound (NSB) antigens and antibodies from sensing and non-sensing regions, while rinsing and blocking agents were ineffective. An amplified RF signal applied to the device input disrupted the specific interactions between antigens and their capture antibody as well. ST-quartz allows propagation of Rayleigh and leaky SH-SAW waves in orthogonal directions. Thus, the results reported here could allow integration of three important biosensor functions on a single chip, i.e., removal of non-specific binding, mixing, and sensing in the liquid phase.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2016

An extensive cocktail approach for rapid risk assessment of in vitro CYP450 direct reversible inhibition by xenobiotic exposure

Acute exposure to environmental factors strongly affects the metabolic activity of cytochrome P450 (P450). As a consequence, the risk of interaction could be increased, modifying the clinical outcomes of a medication. Because toxic agents cannot be administered to humans for ethical reasons, in vitro approaches are therefore essential to evaluate their impact on P450 activities. In this work, an extensive cocktail mixture was developed and validated for in vitro P450 inhibition studies using human liver microsomes (HLM). The cocktail comprised eleven P450-specific probe substrates to simultaneously assess the activities of the following isoforms: 1A2, 2A6, 2B6, 2C8, 2C9, 2C19, 2D6, 2E1, 2J2 and subfamily 3A. The high selectivity and sensitivity of the developed UHPLC-MS/MS method were critical for the success of this methodology, whose main advantages are: (i) the use of eleven probe substrates with minimized interactions, (ii) a low HLM concentration, (iii) fast incubation (5 min) and (iv) the use of metabolic ratios as microsomal P450 activities markers. This cocktail approach was successfully validated by comparing the obtained IC{sub 50} values for model inhibitors with those generated with the conventional single probe methods. Accordingly, reliable inhibition values could be generated 10-fold faster using a 10-fold smaller amount of HLM compared to individual assays. This approach was applied to assess the P450 inhibition potential of widespread insecticides, namely, chlorpyrifos, fenitrothion, methylparathion and profenofos. In all cases, P450 2B6 was the most affected with IC{sub 50} values in the nanomolar range. For the first time, mixtures of these four insecticides incubated at low concentrations showed a cumulative inhibitory in vitro effect on P450 2B6. - Highlights: • Ten P450 isoforms activities assessed simultaneously with only one incubation. • P450 activity levels measured using the metabolic ratio approach. • IC{sub 50} values generated 10-fold faster and cheaper compared to individual assays. • P450 2B6 was the most affected by pesticides with IC{sub 50} in the nanomolar range. • Cumulative inhibition of P450 2B6 by mixtures of four low-dosed insecticides.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Remote epitaxy and selective epitaxy on vdW materials for layer transfer

Remote epitaxy is recently gaining huge attention for the growth of single-crystal thin films and their isolation from the substrate for heterogeneous integration. Despite the recent progress, there are challenges in engineering the interface and optimizing the material quality. Here, we introduce two approaches that could overcome the issues. As the first approach, we show directly grown 2D materials as a template for remote epitaxy of III-V and III-N materials. This ensures a pristine interface without transfer process-related contaminations and damages. Second, we show the use of nanopatterned graphene for selective epitaxy and lateral overgrowth of single-crystal films. This allows for the use of materials as substrates and epilayers which is not possible in remote epitaxy.

Kim, Hyunseok↗

NASA NTRS1998

The N-end rule pathway catalyzes a major fraction of the protein degradation in skeletal muscle

In skeletal muscle, overall protein degradation involves the ubiquitin-proteasome system. One property of a protein that leads to rapid ubiquitin-dependent degradation is the presence of a basic, acidic, or bulky hydrophobic residue at its N terminus. However, in normal cells, substrates for this N-end rule pathway, which involves ubiquitin carrier protein (E2) E214k and ubiquitin-protein ligase (E3) E3alpha, have remained unclear. Surprisingly, in soluble extracts of rabbit muscle, we found that competitive inhibitors of E3alpha markedly inhibited the 125I-ubiquitin conjugation and ATP-dependent degradation of endogenous proteins. These inhibitors appear to selectively inhibit E3alpha, since they blocked degradation of 125I-lysozyme, a model N-end rule substrate, but did not affect the degradation of proteins whose ubiquitination involved other E3s. The addition of several E2s or E3alpha to the muscle extracts stimulated overall proteolysis and ubiquitination, but only the stimulation by E3alpha or E214k was sensitive to these inhibitors. A similar general inhibition of ubiquitin conjugation to endogenous proteins was observed with a dominant negative inhibitor of E214k. Certain substrates of the N-end rule pathway are degraded after their tRNA-dependent arginylation. We found that adding RNase A to muscle extracts reduced the ATP-dependent proteolysis of endogenous proteins, and supplying tRNA partially restored this process. Finally, although in muscle extracts the N-end rule pathway catalyzes most ubiquitin conjugation, it makes only a minor contribution to overall protein ubiquitination in HeLa cell extracts.

Non-NASA Center↗

DOE OSTI2018

Water-Mediated Carbon–Oxygen Hydrogen Bonding Facilitates S -Adenosylmethionine Recognition in the Reactivation Domain of Cobalamin-Dependent Methionine Synthase

The C-terminal domain of cobalamin-dependent methionine synthase (MetH) has an essential role in catalyzing the reactivation of the enzyme following the oxidation of its cobalamin cofactor. This reactivation occurs through reductive methylation of the cobalamin using S-adenosylmethionine (AdoMet) as the methyl donor. Here, we examine the molecular recognition of AdoMet by the MetH reactivation domain utilizing structural, biochemical, and computational approaches. Crystal structures of the Escherichia coli MetH reactivation domain in complex with AdoMet, the methyl transfer product S-adenosylhomocysteine (AdoHcy), and the AdoMet analogue inhibitor sinefungin illustrate that the ligands exhibit an analogous conformation within the solvent-exposed substrate binding cleft of the enzyme. AdoMet binding is stabilized by an intramolecular sulfur–oxygen chalcogen bond between the sulfonium and carboxylate groups of the substrate and by water-mediated carbon–oxygen hydrogen bonding between the sulfonium cation and the side chains of Glu1097 and Glu1128 that bracket the substrate binding cleft. AdoMet and sinefungin exhibited similar binding affinities for the MetH reactivation domain, whereas AdoHcy displayed an affinity for the enzyme that was an order of magnitude lower. Mutations of Glu1097 and Glu1128 diminished the AdoMet/AdoHcy binding selectivity ratio to approximately 2-fold, underscoring the role of these residues in enabling the enzyme to discriminate between the substrate and product. Together, these findings indicate that Glu1097 and Glu1128 in MetH promote high-affinity recognition of AdoMet and that sinefungin and potentially other AdoMet-based methyltransferase inhibitors can abrogate MetH reactivation, which would result in off-target effects associated with alterations in methionine homeostasis and one-carbon metabolism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Thiol-Functionalized Adsorbents through Atomic Layer Deposition and Vapor-Phase Silanization for Heavy Metal Ion Removal

The removal of toxic heavy metal ions from water resources is crucial for environmental protection and public health. In this study, we address this challenge by developing a surface functionalization technique for the selective adsorption of these contaminants. Our approach involves atomic layer deposition (ALD) followed by vapor-phase silanization of porous substrates. We utilized porous silica gel powder (similar to 100 mu m particles, 89 m 2 /g surface area, similar to 30 nm pores) as an initial substrate. This powder was first coated with similar to 0.5 nm ALD Al 2 O 3 , followed by vapor-phase grafting of a thiol-functional silane. The modified powder, particularly in acidic conditions (pH = 4), showed high selectivity in adsorbing Cd(II), As(V), Pb(II), Hg(II), and Cu(II) heavy metal ions in mixed ion solutions over common benign ions (e.g., Na, K, Ca, and Mg). Langmuir adsorption isotherms and breakthrough adsorption studies were conducted to assess heavy metal binding affinity and revealed the order of Cd(II) < Pb(II) < Cu(II) < As(V) < Hg(II), with a significantly higher affinity for As(V) and Hg(II) ions. Time-dependent uptake studies demonstrated rapid removal of heavy metal ions from aqueous environments, with Hg(II) exhibiting the fastest adsorption kinetics on thiol-modified surfaces. Finally, these findings highlight the potential of ALD and vapor-phase silanization to create effective adsorbents for the targeted removal of hazardous contaminants from water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2016

Selection of Shear Horizontal Wave Transducers for Robotic Nondestructive Inspection in Harsh Environments

Harsh environments and confined spaces require that nondestructive inspections be conducted with robotic systems. Ultrasonic guided waves are well suited for robotic systems because they can provide efficient volumetric coverage when inspecting for various types of damage, including cracks and corrosion. Shear horizontal guided waves are especially well suited for robotic inspection because they are sensitive to cracks oriented perpendicular or parallel to the wave propagation direction and can be generated with electromagnetic acoustic transducers (EMATs) and magnetostrictive transducers (MSTs). Both types of transducers are investigated for crack detection in a stainless steel plate. The MSTs require the robot to apply a compressive normal force that creates frictional force coupling. However, the coupling is observed to be very dependent upon surface roughness and surface debris. The EMATs are coupled through the Lorentz force and are thus noncontact, although they depend on the lift off between transducer and substrate. After comparing advantages and disadvantages of each transducer for robotic inspection the EMATs are selected for application to canisters that store used nuclear fuel.

Choi, Sungho↗