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At least 433 records · Page 24

Targeted engineering of camelina and pennycress seeds for ultrahigh accumulation of acetyl-TAG

Acetyl-TAG (3-acetyl-1,2-diacylglycerol), unique triacylglycerols (TAG) possessing an acetate group at the sn -3 position, exhibit valuable properties, such as reduced viscosity and freezing points. Previous attempts to engineer acetyl-TAG production in oilseed crops did not achieve the high levels found in naturally producing Euonymus seeds. Here, we demonstrate the successful generation of camelina and pennycress transgenic lines accumulating nearly pure acetyl-TAG at 93 mol% and 98 mol%, respectively. These ultrahigh acetyl-TAG synthesizing lines were created using gene-edited FATTY ACID ELONGASE1 ( FAE1 ) mutant lines as an improved genetic background to increase levels of acetyl-CoA available for acetyl-TAG synthesis mediated by the expression of EfDAcT, a high-activity diacylglycerol acetyltransferase isolated from Euonymus fortunei . Combining EfDAcT expression with suppression of the competing TAG-synthesizing enzyme DGAT1 further enhanced acetyl-TAG accumulation. These ultrahigh levels of acetyl-TAG exceed those in earlier engineered oilseeds and are equivalent or greater than those in Euonymus seeds. Imaging of lipid localization in transgenic seeds revealed that the low amounts of residual TAG were mostly confined to the embryonic axis. Similar spatial distributions of specific TAG and acetyl-TAG molecular species, as well as their probable diacylglycerol (DAG) precursors, provide additional evidence that acetyl-TAG and TAG are both synthesized from the same tissue-specific DAG pools. Remarkably, this ultrahigh production of acetyl-TAG in transgenic seeds exhibited minimal negative effects on seed properties, highlighting the potential for production of designer oils required for economical biofuel industries.

09 BIOMASS FUELS↗

Synthesis of Zn2NbN3 ternary nitride semiconductor with wurtzite-derived crystal structure

Binary III-N nitride semiconductors with wurtzite crystal structure such as GaN and AlN have been long used in many practical applications ranging from optoelectronics to telecommunication. The structurally related ZnGeN2 or ZnSnN2 derived from the parent binary compounds by cation mutation (elemental substitution) have recently attracted attention, but such ternary nitride materials are mostly limited to II-IV-N2 compositions. This paper demonstrates synthesis and characterization of zinc niobium nitride (Zn2NbN3) – a previously unreported II2-V-N3 ternary nitride semiconductor. The Zn2NbN3 thin films are synthesized using a one-step adsorption-controlled growth, and a two-step deposition/annealing method that suppresses the loss of Zn and N. Measurements indicate that this sputtered Zn2NbN3 crystalizes in cation-disordered wurtzite-derived structure, in contrast to chemically related rocksalt-derived Mg2NbN3 compound, also synthesized here for comparison using the two-step method. The estimated wurtzite lattice parameter ratio of Zn2NbN3 is 1.55, and the optical absorption onset is at 2.1 eV. Both of these values are lower compared to published Zn2NbN3 computational values of c/a = 1.62 and Eg = 3.5 - 3.6 eV. Additional theoretical calculations indicate that this difference is due to cation disorder in experimental samples, suggesting a way to tune the structural parameters and the resulting properties of heterovalent ternary nitride materials. Overall, this work expands the wurtzite family of nitride semiconductors to include Zn2NbN3, and suggests that related II2-V-N3 and other ternary nitrides should be possible to synthesize.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Cytochromes P450 involved in bacterial RiPP biosyntheses

Abstract Ribosomally synthesized and post-translationally modified peptides (RiPPs) are a large class of secondary metabolites that have garnered scientific attention due to their complex scaffolds with potential roles in medicine, agriculture, and chemical ecology. RiPPs derive from the cleavage of ribosomally synthesized proteins and additional modifications, catalyzed by various enzymes to alter the peptide backbone or side chains. Of these enzymes, cytochromes P450 (P450s) are a superfamily of heme-thiolate proteins involved in many metabolic pathways, including RiPP biosyntheses. In this review, we focus our discussion on P450 involved in RiPP pathways and the unique chemical transformations they mediate. Previous studies have revealed a wealth of P450s distributed across all domains of life. While the number of characterized P450s involved in RiPP biosyntheses is relatively small, they catalyze various enzymatic reactions such as C–C or C–N bond formation. Formation of some RiPPs is catalyzed by more than one P450, enabling structural diversity. With the continuous improvement of the bioinformatic tools for RiPP prediction and advancement in synthetic biology techniques, it is expected that further cytochrome P450-mediated RiPP biosynthetic pathways will be discovered. Summary The presence of genes encoding P450s in gene clusters for ribosomally synthesized and post-translationally modified peptides expand structural and functional diversity of these secondary metabolites, and here, we review the current state of this knowledge.

59 BASIC BIOLOGICAL SCIENCES↗

Differentially Private Synthesis and Sharing of Network Data Via Bayesian Exponential Random Graph Models

Abstract Network data often contain sensitive relational information. One approach to protecting sensitive information while offering flexibility for network analysis is to share synthesized networks based on the information in originally observed networks. We employ differential privacy (DP) and exponential random graph models (ERGMs) and propose the DP-ERGM method to synthesize network data. We apply DP-ERGM to two real-world networks. We then compare the utility of synthesized networks generated by DP-ERGM, the DyadWise Randomized Response (DWRR) approach, and the Synthesis through Conditional distribution of Edge given nodal Attribute (SCEA) approach. In general, the results suggest that DP-ERGM preserves the original information significantly better than two other approaches in network structural statistics and inference for ERGMs and latent space models. Furthermore, DP-ERGM satisfies node DP through modeling the global network structure with ERGM, a stronger notion of privacy than the edge DP under which DWRR and SCEA operate.

graph synthesis↗

Tailoring physical properties of crystals through synthetic temperature control: A case study for new polymorphic NbFeT e 2 phases

Growth parameters play a significant role in the crystal quality and physical properties of layered materials. Here we present a case study on a van der Waals magnetic NbFeTe 2 material. Two different types of polymorphic NbFeTe 2 phases, synthesized at different temperatures, display significantly different behaviors in crystal symmetry, electronic structure, electrical transport, and magnetism. While the phase synthesized at low temperature showing behavior consistent with previous reports, the new phase synthesized at high temperature, has completely different physical properties, such as metallic resistivity, long-range ferromagnetic order, anomalous Hall effect, negative magnetoresistance, and distinct electronic structures. Neutron diffraction reveals out-of-plane ferromagnetism below 70 K, consistent with the electrical transport and magnetic susceptibility studies. Finally, our work suggests that simply tuning synthetic parameters in a controlled manner could be an effective route to alter the physical properties of existing materials potentially unlocking new states of matter, or even discovering new materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Automated Generation of Integrated Digital and Spiking Neuromorphic Machine Learning Accelerators

The growing numbers of application areas for artificial intelligence (AI) methods have led to an explosion of domain-specific accelerators that could support every new machine learning (ML) algorithm advancement, clearly highlighting the need for a capability to quickly and automatically transition from algorithm definition to hardware implementation and explore design space along a variety of SWaP (size, weight and Power). The software defined architectures (SODA) synthesizer implements a compiler-based modular infrastructure for the end-to-end generation of machine learning accelerators from high-level frameworks to hardware description language. At the same time, neuromorphic computing, by mimicking how the brain operates, promises to perform artificial intelligence tasks at efficiencies orders of magnitude higher than the current conventional tensor-processing based accelerators, as demonstrated by a variety of specialized designs leveraging Spiking Neural Networks (SNNs). Nevertheless, the mapping of an artificial neural network (ANN) to solutions supporting SNNs is still a non-trivial and very device-specific task, and completely lack the possibility to design hybrid systems that integrate conventional and spiking neural models. In this paper we discuss the support for such an integrated generation leveraging the SODA Synthesizer framework and its modular structure. In particular, we present a new MLIR dialect (part of the SODA frontend) that allows expressing spiking neural network features (e.g., available resources, spiking sequences, analog signal reading, etc.) and illustrate how it enables mapping to Spiking Neurons and deployment to the related specialized hardware (which, in the digital domain, could be generated through the other existing layers of the SODA Synthesizer). We then discuss the opportunities for even deeper integration afforded by the hardware compilation infrastructure, providing a path towards the generation of complex heterogeneous artificial intelligence systems.

Curzel, Serena↗

Inverse Biot–Savart Optimization for Superconducting Accelerator Magnets

Superconducting (SC) magnets for accelerator concepts are often synthesized by numerically optimizing magnetic field waveforms, a process that requires a subsequent solution of a constrained inverse problem to identify suitable SC magnet windings. When the desired field distribution is intuitive, the inverse process is facilitated by seeding preconceived coil distributions into design optimization methods for refinement. With more complex magnetic field distributions, an initial design may be unknown, and topology optimization tools are required to synthesize current distributions without a priori guidance from a subject matter expert. In this work, we develop a constrained inverse Biot-Savart topology optimization methodology that synthesizes optimal distributions of current density in racetrack-like SC coils. The problem structure is exploited through a computationally efficient quadratic programming formulation, and the method is applied to recently published magnetic field waveforms for a recirculating proton phase shifter, a proton therapy gantry, and dipole magnets with sharp field transitions. The method and results herein identify novel winding configurations that can help magnet designers bring accelerator concepts to fruition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

From remotely-sensed solar-induced chlorophyll fluorescence to ecosystem structure, function, and service: Part II—Harnessing data

Although our observing capabilities of solar-induced chlorophyll fluorescence (SIF) have been growing rapidly, the quality and consistency of SIF datasets are still in an active stage of research and development. As a result, there are considerable inconsistencies among diverse SIF datasets at all scales and the widespread applications of them have led to contradictory findings. The present review is the second of the two companion reviews, and data oriented. It aims to (1) synthesize the variety, scale, and uncertainty of existing SIF datasets, (2) synthesize the diverse applications in the sector of ecology, agriculture, hydrology, climate, and socioeconomics, and (3) clarify how such data inconsistency superimposed with the theoretical complexities laid out in may impact process interpretation of various applications and contribute to inconsistent findings. We emphasize that accurate interpretation of the functional relationships between SIF and other ecological indicators is contingent upon complete understanding of SIF data quality and uncertainty. Additionally, biases and uncertainties in SIF observations can significantly confound interpretation of their relationships and how such relationships respond to environmental variations. Built upon our syntheses, we summarize existing gaps and uncertainties in current SIF observations. Further, we offer our perspectives on innovations needed to help improve informing ecosystem structure, function, and service under climate change, including enhancing in-situ SIF observing capability especially in “data desert” regions, improving cross-instrument data standardization and network coordination, and advancing applications by fully harnessing theory and data.

59 BASIC BIOLOGICAL SCIENCES↗

Targeted synthesis of predicted metastable compounds using modulated elemental reactants

Three metastable compounds predicted to be kinetically stable using an “island” approach were successfully synthesized from designed modulated elemental reactants. Fe0.8V0.2Se2 was synthesized by depositing ultrathin elemental layers in a V|Fe|Se sequence to control the local composition. An alloyed rock salt structured Pb3Mn2Se5 constituent layer, which does not exist as a bulk compound, was synthesized in the heterostructure (Pb3Mn2Se5)0.6VSe2 by depositing a precursor with a V|Se|Pb|Se|Mn|Se|Pb|Se|Mn|Se|Pb|Se sequence of elemental layers that mimicked the compositional profile of the targeted heterostructure. The heterostructure (PbSe)1+δ(FeSe2)2 was prepared by depositing a precursor with a repeating layering sequence of Fe|Pb|Fe|Se, where each sequence contains the number of atoms required to form a single unit cell. In all three systems, the local compositions in the layer sequence kinetically favored the nucleation and growth of the targeted products during the deposition. The diffusion lengths to form the targeted compounds were short, and the diffusion was limited by postdeposition low temperature annealing to favor the growth of the targeted compounds and avoid the decomposition into a mixture of thermodynamically stable compounds.

Lemon, Mellie (ORCID:0000000328705881)↗

Direct synthesis and chemical vapor deposition of 2D carbide and nitride MXenes

Two-dimensional transition-metal carbides and nitrides (MXenes) are a large family of materials actively studied for various applications, especially in the field of energy storage. MXenes are commonly synthesized by etching the layered ternary compounds, called MAX phases. We demonstrate a direct synthetic route for scalable and atom-economic synthesis of MXenes, including compounds that have not been synthesized from MAX phases, by the reactions of metals and metal halides with graphite, methane, or nitrogen. The direct synthesis enables chemical vapor deposition growth of MXene carpets and complex spherulite-like morphologies that form through buckling and release of MXene carpet to expose fresh surface for further reaction. The directly synthesized MXenes showed excellent energy storage capacity for lithium-ion intercalation.

Wang, Di↗

Review—Electrospun Inorganic Solid-State Electrolyte Fibers for Battery Applications

Inorganic solid-state electrolytes (SSEs), especially Li 7 La 3 Zr 2 O 12 (LLZO), are promising candidates for all solid-state batteries. Generally, SSEs are synthesized by solid-state reactions at high temperatures. The high temperature required to synthesize useful polymorphs (e.g., cubic phase, in the case of LLZO) increases their production cost. To lower the synthesis temperature, several approaches, including doping and crystallite size control via sol-gel processes, have been explored. Recently, electrospinning was used to synthesize the inorganic SSE fibers to control the crystallite size and lower the calcination temperature. Several publications followed that investigated the properties of fibers and demonstrated the use of these fibers in inorganic-polymer composite SSEs. This paper presents a concise discussion of electrospinning, the parameters that control fiber morphology, the synthesis of inorganic SSE fibers, the effect of sintering conditions on the fiber morphology and composition, and the recent use of these fibers in making composite SSEs and other battery applications. Additionally, most of the discussion focuses on LLZO, but this paper also discusses applications of other types of electrospun inorganic electrolyte fibers, the challenges of using these fibers, and possible future directions in this research field.

25 ENERGY STORAGE↗

Synthesis and Flash Sintering of (Hf1-xZrx)B2 Solid Solution Fine Powders

Fine powders of (Hf1-xZrx)B2 solid solution were synthesized by two methods. In the first one, solution-based processing of HfCl4, ZrCl4, sucrose and H3BO3 was carried out followed by heat treatment (e.g., at 1500 °C for 1 h) in Argon to achieve the carbothermal reduction (CTR) reaction to form the boride solid solution. In the second one, called boron hydride reduction (BHR) method, HfCl4, ZrCl4 and NaBH4 were directly mixed in a glove box followed by heat treatment in Argon at elevated temperatures from 700 to 1500 °C. In addition, the powders synthesized via both methods were flash sintered without sample preheating in a homemade setup. The synthesized powders as well as the flash sintered bulk ceramics were characterized using different techniques including XRD, SEM, EDS, TEM, TGA-DSC, and Vickers hardness test to reveal the inter-relationships between starting materials composition, processing conditions, and the resulting materials microstructure and physical/chemical properties.

Belisario, Jose↗

Core-Shell Heterostructures as Functional Materials for Solid Oxide Fuel Cell (SOFC) Electrodes

The principal objective of this project was to synthesize core-shell heterostructures for solid oxide fuel cell cathodes using a molten salt solvent. In doing so, the main goals were split into a) to elucidate and understand the influence of molten salt chemistries to expeditiously synthesize perovskite type oxides for solid oxide fuel cells, b) provide a chemical framework for future molten salt syntheses of energy relevant ceramic materials, c) demonstrate and investigate the required parameters for the optimal core-shell synthesis and yield of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 (LSCF) – La 0.8 Sr 0.2 MnO 3 (shell), and d) demonstrate improved cathode performance of core-shell LSCF-LSM compared to an LSCF cathode on symmetric cells. The results clearly show that a) the influence of the molten salt cation outweighs the anion in regards to product stoichiometry, b) molten salts should be tailored to balance cationic and anionic acidity for high product yield, c) high yield of core-shell nanoparticles can be achieved by optimal mass ratio between core to shell, dwell time in the salt, size ratio between core to shell, and mass ratio between overall powder to salt, and d) the core-shell LSCF-LSM cathodes have lower polarization resistances than LSCF at higher temperatures. More work is required to optimize core-shell cathode performance at lower temperatures. However, this work thus provided justification for using the molten salt synthesis for SOFC cathodes and provided insights into future material modifications for improved performance.

08 HYDROGEN↗

Self-Healing Polymer-Modified Cements for Ambient-Temperature Applications

We present two novel polymer-modified cement formulations which can self-heal cement microfractures at ambient temperature. The polymers used are either commercially available boric acid gel (BAG) or a synthesized polymer MBA-BDA. This report summarizes the progress of developing polymer-modified cement formulations. The polymers used are either commercially available or synthesized in house. Results show two formulations (commercial boric acid gel BAG and as-synthesized polymer MBA-BDA), both with potential to bring about room-temperature self-healing to conventional cement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accelerating Biomimetic Solar - Energy Harvesting: Mapping the Interaction Landscape of Plasmonic-Excitonic Hybrid Nanosystems (Final Report)

In general, excitonic and plasmonic nanoscale materials in close proximity show high potential for significant breakthroughs in energy related materials research. The interactions between these two kinds of materials result in coupled optical transitions (plexcitons), distinct from those of both the individual exciton and plasmon as well as from those of the sum of their constituents (synergistic effects). By linking together materials-research and physical-research approaches, this project contributes to a concerted approach on nanomaterials energy research. The project’s overall goal is to accelerate the development of well-defined plexcitonic model systems consisting of carefully engineered plasmonic and excitonic nanomaterial— essential for both gaining a fundamental understanding of plexcitonic nanomaterials and the development of novel design principles for biomimetic solar energy harvesting. During the 3-year project period and the terminal renewal with limited support for a 12-month period, we successfully synthesized and characterized (1) a robust excitonic nanomaterial and (2) a library of plasmonic nanoparticles as well as developed (3) a microfluidic platform for homogenous nanosynthesis as summarized below: (1) Robust Excitonic Nanomaterial. Supramolecular assemblies are Nature’s most successful material system for solar energy harvesting. However, photovoltaic devices based on artificial supramolecular assemblies continue to be stymied by disappointing efficiencies and poor stability. The conceptual failure may lie in current solar cell architectures, which rely on solidifying supramolecular assemblies as an ensemble into a solid matrix, neglecting the intrinsic fragility of the assemblies’ internal structure, thus disrupting or even destroying their delicate optoelectronic properties, that is, delicate Frenkel excitonic properties. Supramolecular assemblies may finally serve as usable light harvesting material systems for solar energy conversion technologies, only if they meet the following criteria: (a) Stability, that is, the fragile structure including its delicate Frenkel excitonic character needs to be stable, (b) Robustness, that is, resistant against elevated and fluctuating temperatures, and (c) Viability for device integration, that is, capable of being immobilized onto solid substrates. Here, by developing a nanocomposite via a tunable, cage-like scaffold design, we successfully provided stable supramolecular nanocomposites, that inhabit robust Frenkel excitons despite harming environmental conditions such as extreme heat stress. (2) Library of Plasmonic Nanoparticles. Naturally, current models describing plasmonic hybrid quantum states—plasmonic hybridizations—parallel those developed for molecular orbitals, equating individual plasmonic nanostructures with “atoms” and the plasmonic nanoassemblies with “molecules.” In analogy to organic synthesis, a suitably robust fabrication method would allow for “atom-like” manipulation of “molecule-like” plasmonic nanoassemblies; of high value for next-generation energy nanotechnologies. Despite this frequent comparison, current plasmonic nanoassembly fabrication methods favor top-down templating over wet-chemical synthesis, however, achieving precise control over nanostructure’s geometry and surface characteristics remain an art and a scientific challenge. The conceptual failure may lie in the current wet-chemical synthesis paradigm, as it relies on the accessibility of a multi-dimensional synthesis parameter space through limited, rather one-dimensional synthesis procedures by employing step-by-step approaches. Solution-based nanoarchitectonics for rational design of precisely built plasmonic nanoassemblies via solution-based fabrication may finally be possible only if multi-dimensional syntheses approaches are available that allow for comprehensive control over the plasmonic nanomaterials’ (a) Structural Properties and (b) Surface Properties. Here, by developing an innovative multidimensional 1,3-propanediol based polyol synthesis, we successfully provided control over the plasmonic building-block’s geometry (size and shape) together with its surface characteristics. Our results present a critical step toward the vision of a “periodic table-like” system for plasmonic materials based on straightforward wet-chemical syntheses for energy nanotechnologies. Developing deliberate modifications on this synthesis, we generated a library of plasmonic nanostructures covering the vast parameter space—opening the door for fundamental investigation of plexcitonic model systems. (3) Microfluidic Platform for Homogenous Nanosynthesis. Control over structural properties of plexcitonic nanocomposites remains a challenge due to current limitations in nanosynthesis techniques. Slight variations in nanostructure’s geometry impact their optoelectronic properties, demanding precise synthesis beyond the capabilities of solution-based (batch) synthesis processes. In contrast, the small, confined liquid volumes used in microfluidics—a reaction technique where the manipulation of fluids takes place in channels with dimensions of tens of micrometers—allows for homogenous synthesis conditions, providing excellent control of the reaction and, as a result, of the materials’ geopmetry and composition. However, thus far, the majority of plexcitonic systems has been developed via batch synthesis. Here, by successfully developing a two-channel microreactor, our microfluidic-supported synthesis approach combines the advantages of both microfluidics and batch platforms, allowing for precise spatio-temporal control over all synthesis parameters opening the possibility for homogenous nanosythnesis of well-defined plexcitonic model systems.

14 SOLAR ENERGY↗

Combustion of Butyl acetate as an alternative additive to petroleum fuels

Blending petroleum fuels with oxygenates is a common approach to stem the depletion of crude oil while also mitigating the impact of their combustion on the environment. It has recently been considered that butyl acetate (BA, C6H12O2 , boiling point of 399K) could be a viable oxygenate additive to diesel fuel. The platform used to study combustion of commercial and synthesized BA was an isolated droplet burning with spherical symmetry. The experiments were carried out in a drop tower to minimize buoyant convection. Restricting motion by supporting droplets on 14 micrometer fibers eliminated forced convection. Precise control of the initial diameter was achieved by first deploying large droplets and letting them evaporate to the size of interest, here being between 0.3 mm to 0.8 mm. The experimental results show that commercial and the newly synthesized BA burned almost identically for the evolution of droplet and flame diameters. Droplets burned slower as the initial diameter was increased and soot formation was noted for the larger sizes studied due to a residence size effect. Burning in a buoyant convective field showed higher burn rates due to the convective effect and that the asymmetric flames became nearly spherical as diameter decreased. The study illustrates the significant value that the microgravity environment brings to evaluating performance of oxygenated fuels synthesized by new production methods.

Wang, Yujie↗

Methane Partial Oxidation over Multifunctional 2-D Materials

The objective of this research is to design, synthesize, and evaluate highly selective, active, and stable multifunctional catalysts for the low temperature (< 500 Kelvin (K)) partial oxidation of methane to methanol (MTM) with molecular oxygen: CH 4 (g) + $\frac{1}{2}$O 2 (g) → CH 3 OH(g). Methane, the primary component of natural gas, is a source of energy and economic growth as well as an environmental concern. Recent developments in horizontal drilling and enhanced extraction methods have resulted in production of an estimated 62.4 trillion m 3 of ‘stranded’, or uneconomic, natural gas. Uneconomical natural gas is often flared or vented at remote oil production sites. Leaked, flared, and/or vented gas represents a "lost opportunity”, and this research project aims to maximize the value of the resource. Conventional catalysts for MTM suffer from low methanol selectivity since they exhibit ~0.55 eV higher barrier for C-H bond activation of methane compared to methanol. Without breaking these scaling relations, methanol oxidation is orders of magnitude faster than methane oxidation and it is very challenging to envision a process with economically viable single-pass yield. Here, we chose to investigate single-atom catalysts embedded and stabilized in two-dimensional materials such as graphene (GR) and "supported" on Group VIII and IB transition metals such as nickel. The electronic atomic monolayer-metal support interaction (EAMSI) present in these systems could promote methanol selectivity by breaking the scaling relations of the C-H bond activation of methane and methanol. A density functional theory (DFT) based computational study focused on predicting families of GR-based catalysts that could be active and selective for MTM. The catalyst systems predicted by the computational study were synthesized and evaluated for the gas phase MTM under relevant conditions. Unfortunately, the experimental activity and selectivity was lower than computationally predicted. The origin for the discrepancy is likely related to difficulties in synthesizing single atom catalysts in a threecomponent catalyst system at high density and with high selectivity. Future work in our groups is thus focused on reducing the system complexity to a two-component catalyst system. Finally, a techno-economic analysis (TEA) was also conducted to identify critical bottlenecks that inhibit future commercialization.

03 NATURAL GAS↗

Core-Shell Oxidative Aromatization Catalysts for Single Step Liquefaction of Distributed Shale Gas (Final Technical Report)

The objective of this project was to design and demonstrate a core-shell structured multifunctional catalyst to convert the light (dry) components of shale gas into liquid aromatic compounds (primarily benzene and toluene) in a single step. Operated in a modular oxidative aromatization system (OAS) under a cyclic redox scheme, the novel catalyst and process can significantly improve the value and transportability of distributed shale gas. Since the project started, each quarter addressed a different set of tasks related to the completion of the milestone detailed in the project award. The yearly summaries of these tasks are summarized below: Q1-Q4: • Conducted project planning and literature search. • Investigated a number of SHC redox catalysts using thermogravimetric analysis and fixed-bed reactor experiments. • Initiated process modeling towards generating two process models for the methane DHA base case and OAS process. • Developed DHA catalysts capable of producing >500 g/kg-cat-hr aromatics at 80% or greater aromatics selectivity at 700°C. Q5-Q8: • Developed alternative approaches with sequential bed configurations to enhance the aromatic yields based on OCM+DHA • Improved the zeolite synthesis efficiency by using the microwave-assisted technique and investigated the synthesis conditions on the zeolite yield, crystalline structure and morphology • Constructed a set of Aspen Plus process models with significant energy savings for OAS as compared to the base case non-oxidative DHA. • Adapted conventional hydrothermal method to be applicable to the microwave synthesizer unit for more efficient catalyst synthesis. • Studied the structure of the OCM catalyst and the dispersion of the carbonate in the redox reactions and in methane flow with Raman Spectroscopy. Q9-Q12: • Scaled up the catalyst synthesis with the microwave synthesis method. Based on its performance, procedural characterizations and catalytic performance testing were further conducted for the new microwave synthesized catalysts with the newly-developed product analysis procedure. • Developed the reaction system setup for the C2-DHA or OCM+DHA reaction product and achieved a better product collection-analysis method for the aromatic products with an improved carbon balance. The product from the OCM reaction exhibited complicated effects on the DHA catalyst. • Conducted additional OCM catalyst characterization using Near Ambient Pressure X-ray Photoelectron Spectroscopy and in situ Raman characterization • Validated the significant energy savings for OAS as compared to the base case non-oxidative DHA. Successfully set up the simulation model for the OCM+DHA+SHC reaction system based on the updated experimental results from NCSU. Q13-End of project: • Synthesized new zeolite catalysts by the microwave method, conducted characterizations (XRD, SEM, and TEM) and catalytic behavior testing. • Explored the “wet” C 2 H 6 and C 2 H 4 DHA reactions with using steam co-feed. A subsequent reduction as the regeneration step can regenerate the DHA catalyst and recover 99% activity of the fresh performance. • Achieved a 15.3% single-pass aromatic yield from methane by rationally combining the OCM and DHA at different temperatures. • Conducted a 105-hour stability test with an improved regeneration procedure, with an average aromatic yield of 13.8%. • Developed new catalyst and achieved a record-high 23.2% yield.

03 NATURAL GAS↗