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DOE OSTI2021

Spectroscopic insight into carbon speciation and removal on a Cu/BEA catalyst during renewable high-octane hydrocarbon synthesis

Conversion of methanol and dimethyl ether (DME) to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu oxide during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2021

First-Principles Study of Interaction between Molecules and Lewis Acid Zeolites Manipulated by Injection of Energized Charge Carriers

Metal dopants in Lewis acid zeolites can be applied to manipulate the interaction between the active sites and molecular reactants. However, only a few elements can be introduced into the zeolite framework to generate strong Lewis acid sites. In this study, we propose an alternative approach to tune the interaction between zeolite and molecules by introducing energized charge carriers that are photoexcited in a complex of plasmonic metal and zeolites. Here, through density functional theory (DFT) calculations, we show that although the energized electrons do not impact the adsorption of ammonia, which is used as a probe molecule, on Zr- and Si-BEA, ammonia’s heat of adsorption can be reduced up to 60% on Sn-BEA and 20% on Ti-BEA, respectively, because of the localized population of the electrons at the Sn and Ti center. This most pronounced effect in Sn-BEA is attributed to the Sn-induced midgap states and the strong electronegativity of Sn atoms. In contrast, the energized holes can strengthen the interaction between zeolites and ammonia by at least 10%. Particularly, if an energized hole is present in the system, the heat of adsorption of ammonia within Si-BEA can increase 3-fold, shifting from weak to moderate interaction. We find that, similar to closed sites, the effect of energized charge carriers can also be extended to open sites of Lewis acid zeolites. Our study provides fundamental insights for unlocking the potentials of integrating plasmonic metals with zeolites and brings an additional degree of control to tune the interfacial interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Restructuring of the Lewis Acid Sites in Y-Modified Dealuminated Beta-Zeolite by Hydrothermal Treatment

Yttrium-modified dealuminated Betazeolite (Y-BEA) represents a type of Lewis acid zeolite that has gained attention for its potential to efficiently catalyze the conversion of biomass-derived oxygenates. The structure of the Y active sites and their dynamics during biomass conversion reactions, which normally involve substantial amounts of water, necessitate thorough investigation for the rational design of more active and stable catalysts. Here, we conducted a study where a series of Y-BEA catalysts with different yttrium loadings (1–7 wt.%) were subjected to hydrothermal treatment (450 °C, 20% water) and investigated for their structural and catalytic activity changes through a combination of multiple characterizations and kinetic measurements. The number of acid sites of Y-BEA decreased without a change in acid strength following the hydrothermal treatment, which was confirmed by the results of acid site titration, infrared spectroscopy of probe molecules, and kinetic measurements for probe reactions (acetone aldol condensation). Structural analysis using X-ray diffraction (XRD), specific surface area measurement, X-ray absorption spectroscopy (XAS), and X-ray photoelectron spectroscopy (XPS) demonstrated that both the zeolite structure and the isolation status of the Y site remain intact after hydrothermal treatment. Further, the Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) spectra, thermogravimetric analysis (TGA), and operando 1 H and 29 Si magic-angle spinning (MAS) nuclear magnetic resonance (NMR) revealed the dehydroxylation of Y-BEA induced by hydration-rearrangement-condensation restructuring during the high-temperature steam treatment. Dehydroxylation affects the structure of Y sites by reducing their vicinal silanol sites. In conclusion, this conversion of Lewis acidic Y sites into nonacidic sites is the primary factor behind the change in acid site quantity and catalytic activity on Y-BEA.

36 MATERIALS SCIENCE↗

DOE OSTI2021

A Full Spectrum of Characterization for Insight into Carbon Speciation and Removal on a Cu/BEA Catalyst During Renewable High-Octane Hydrocarbon Synthesis

Conversion of methanol and dimethyl ether to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Mechanistic Insights into Adsorptive and Catalytic Reactions from Controllable Distributions of Metal Cations (Pd, Pt, Ni, Cr, Cu) as [M‐OH] +1 /1Al or M +2 /2Al in Zeolites

Anchoring divalent metal ions in the same zeolite framework with similar Si/Al ratio selectively as zeolite-bound M +2 or [M +2 -OH] +1 cationic species enables critical comparison of the species’ intrinsic reactivity for industrially and fundamentally relevant reactions. H-BEA zeolites with similar Si/Al ratios but differing framework Al siting were used to anchored multiple divalent metal cations (Ni, Pd, Pt, Cr, Cu) in the zeolite micropores. State-of-the-art infrared (IR) spectroscopy, electron paramagnetic resonance (EPR) measurements, including two-dimensional pulsed HYSCORE EPR, extended X-ray absorption fine structure (EXAFS), and density functional theory (DFT) calculations together provide unambiguous evidence for the selective formation of divalent metal cations as M +2 /2Al species (for H-BEA prepared in the conventional hydroxide media), and [M +2 OH] +1 /1Al species for H-BEA prepared in HF. Solid-state proton-decoupled triple-quantum magic-angle spinning (3Q MAS) NMR measurements confirmed contrasting Al distributions in the two H-BEA zeolites, which led to a contrasting divalent cation speciation. The reactivities of the two cationic species were explored for catalytic and adsorptive applications in both organometallic homogeneous and heterogeneous catalysis. This work demonstrates their divergent reactivity in ethylene dimerization, ethylene oxidation (Wacker process), selective catalytic reduction (SCR) of NO, NO adsorption, and methane oxidation. Both M +2 /2Al and [M +2 OH] +1 /1Al cations are both active for ethylene dimerization, but [M +2 OH] +1 /1Al species show higher reaction rates for each Pd, Ni, Pt. [M +2 OH] +1 /1Al is active for acetaldehyde formation in Wacker ethylene oxidation. A new active site for ethylene oligomerization is proposed that possesses a terminal OH group (Cr-OH) in Phillips catalysts evident by a nearly inactive isolated Cr +2 /2Al species that contrast an active Cr─OH motif.

Divalent metal cations in a zeolite↗

DOE OSTI2022

Catalyst design to direct high-octane gasoline fuel properties for improved engine efficiency

The paraffin-to-olefin (P/O) ratio in gasoline fuel is a critical metric affecting fuel properties and engine efficiency. In the conversion of dimethyl ether (DME) to high-octane hydrocarbons over BEA zeolite catalysts, the P/O ratio can be controlled through catalyst design. Here, we report bimetallic catalysts that balance the net hydrogenation and dehydrogenation activity during DME homologation. The Cu-Zn/BEA catalyst exhibited greater relative dehydrogenation activity attributed to higher ionic site density, resulting in a lower P/O ratio (6.6) versus the benchmark Cu/BEA (9.4). The Cu-Ni/BEA catalyst exhibited increased hydrogenation due to reduced Ni species, resulting in a higher P/O ratio (19). The product fuel properties were estimated with an efficiency merit function and compared against finished gasolines and a typical alkylate blendstock. Merit values for the hydrocarbon product from all three BEA catalysts exceeded those of the comparison fuels (0–5.3), with the product from Cu-Zn/BEA exhibiting the highest merit value (9.7).

Catalyst design↗

DOE OSTI2023

Recommendations to Improve the Nuclear Regulatory Commission Reactor Licensing and Approval Process

Due to the urgency around climate change and associated goals for clean energy transition, and Battelle Energy Alliance's (BEA) and Idaho National Laboratory's (INL) role as the nation's nuclear energy laboratory, numerous stakeholders have asked for BEA’s thoughts and recommendations to reduce the time and costs associated with licensing new reactors at the U.S. Nuclear Regulatory Commission (NRC). As an M&O contractor for an FFRDC, BEA is a long-term partner with the Government in seeking to achieve clean energy goals, yet has a level of independence needed to appropriately evaluate this topic. The views herein are informed by extensive BEA experience supporting nuclear energy endeavors including ongoing discussions with current and former regulators, applicants, and licensees. With this background in mind, the United States benefits from having an agency such as the NRC, which is viewed internationally as the leader in nuclear safety licensing and regulation. Nonetheless, while acknowledging the important nuclear safety role satisfied by the NRC, it is apparent that one of the most significant time and resource intensive activities for new reactor developers is the NRC licensing process. The time and cost to obtain NRC licenses add significant financial stress for new reactor projects and may result in abandonment of projects or failure to even begin new projects. The challenge is particularly acute for advanced reactors which may raise unique or new regulatory questions and may be smaller in size, resulting in a much higher proportional impact from regulatory and cost challenges. This situation presents a particularly troublesome risk for the nation given the urgency in which utilities are working to transition to clean, non-carbon-emitting energy sources like nuclear energy. Reforms to the NRC licensing process have the potential to greatly increase certainty and support the successful progress of new reactors. The NRC can retain its world-class nuclear safety reputation while becoming a world leader for regulatory efficiency and a critical enabler to the clean energy transition. This report describes potential NRC reforms, focusing on those with a statutory connection. Recognizing the potential tradeoffs with any proposed changes, the report attempts to highlight those considerations in the analysis of the reforms. The recommendations are presented as a set of options for consideration. Unless noted, they are independent options, offering stakeholders the option to select a subset for further consideration. Although difficult to calculate precise time improvements for some of the changes, the reforms have the potential for substantial improvements, perhaps even by a factor of two.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Recommendations to Improve Nuclear Licensing: Update to INL/RPT-23-72206, Recommendations to Improve the Nuclear Regulatory Commission Reactor Licensing and Approval Process

In 2023, various stakeholders had asked for BEA’s thoughts and recommendations to improve the U.S. Nuclear Regulatory Commission’s (NRC) licensing review and approval process. This included an April 14, 2023 request from the House Committee on Energy and Commerce on “information and recommendations to improve the licensing review and approval process, . . . as well as the siting, licensing, construction, and oversight of advanced nuclear reactor technologies.” In response to these requests, BEA prepared and published INL/RPT-23-72206, Recommendations to Improve the Nuclear Regulatory Commission Reactor Licensing and Approval Process (2023 Report). The 2023 Report included 13 recommendations related to streamlining NRC hearings, expediting NRC safety and environmental reviews, otherwise improving NRC licensing, and providing financial benefits to new reactor projects. Many of these earlier recommendations were addressed through various legislative actions or changes made by the NRC. Section 2 of this report addresses the current status of those earlier recommendations. BEA recently received a new request from the House Committee on Energy and Commerce seeking any suggestions for additional areas to examine or potential reforms “that may assist in modernizing the licensing and regulatory process that affects civil nuclear deployment.” Additionally, the new Secretary of Energy has identified initial DOE actions to support unleashing the golden era of American energy dominance, including “Unleash Commercial Nuclear Power in the United States” and “Streamline Permitting and Identify Undue Burdens on American Energy.” Given these developments, BEA has prepared a new set of updated recommendations in this report. The recommendations include updated versions of recommendations from the 2023 Report which have not been fully adopted, as well as entirely new recommendations. This set of recommendations has a slightly broader focus with some recommendations focused on DOE authorizations and some recommendations related to nuclear licensing beyond new reactors. Each recommendation below also identifies whether the recommendation would require legislative action or could be addressed directly by the respective agency.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

A comparative study of silver- and palladium-exchanged zeolites in propylene and nitrogen oxide adsorption and desorption for cold-start applications

Here, silver and palladium ion-exchanged BEA zeolites (Si/Al = 12.5) and silver ion-exchanged ZSM-5 zeolites (Si/Al = 15) were studied for their ability to adsorb and desorb propylene and NO under simulated diesel exhaust conditions. The adsorption experiment results demonstrated the excellent ability of bare BEA zeolites to adsorb propylene, but only a small amount of NO. The presence of H 2 O inhibited the adsorption of both C 3 H 6 and NO. Ion-exchanging BEA zeolites with Ag (1.2 and 5.1 wt.% Ag/BEA) attenuated the inhibiting effect of H 2 O on C 3 H 6 adsorption, while NO storage remained inhibited. Adsorption experiments indicated that C 3 H 6 and NO competed with each other for Pd sites with C 3 H 6 showing stronger adsorption compared to NO, whereas Ag sites preferentially adsorbed C 3 H 6 . DRIFTS data indicated the formation of nitrate, formate and acetate species on Ag and Pd, while C 3 H 6 and NO adsorption was also observed on the zeolite hydroxyl groups in the absence of H 2 O. However, the C 3 H 6 and NO adsorption on the zeolite hydroxyl groups was significantly inhibited in the presence of H 2 O. Additionally, nitrosyl, acrolein and carbonate species were formed over 1.0 wt.% Pd/BEA. The effluent analysis during the temperature-programmed desorption in the DRIFTS reactor revealed that adsorbed C 3 H 6 and NO reacted during the release to form oxidation reaction byproducts. The 1.0 wt.% Pd/BEA zeolite showed the greatest oxidation ability during desorption with the majority of stored C 3 H 6 converted to CO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Transition state stabilization depends on solvent identity, pore size, and hydrophilicity for epoxidations in zeolites

Ti-silicates activate H 2 O 2 to form Ti-hydroperoxo and Ti-peroxo intermediates that can react with alkenes to form epoxide products. Comparisons of kinetics for 1-octene epoxidation with H 2 O 2 on Ti-BEA and Ti-MFI catalysts with different hydrophilicities in methanol (CH 3 OH) or acetonitrile (CH 3 CN) solvents show the significance of the solvent for stabilizing catalytically-relevant species and the complex interdependencies between solvent, catalyst topology, and hydrophilicity. Epoxidation turnover rates are higher in CH 3 CN than CH 3 OH for Ti-BEA, but the opposite trend is observed for Ti-MFI. Ti-silicates with greater silanol densities, however, give greater epoxidation turnover rates than their hydrophobic counterparts in both solvents. Kinetic, spectroscopic, and thermodynamic analyses show that differences in turnover rates mainly arise from changes in the stabilization of reactive surface species by solvent mediated interactions, because the mechanism of the reaction and stability of the fluid-phase reactants remain similar in CH 3 CN and CH 3 OH. Specifically, apparent activation free energy values ($ΔG^{‡}_{App}$) indicate that surface intermediates responsible for alkene epoxidation are stabilized to a greater extent in CH 3 CN on Ti-BEA and in CH 3 OH on Ti-MFI. Hydrophilic Ti-silicates present lower ($ΔG^{‡}_{App}$) values regardless of solvent identity, which suggests that these differences correspond to the number of hydrogen-bonding solvent molecules found near reactive species bound to Ti active sites. Finally, taken together, these findings demonstrate the role of solvent molecules in allowing reactive intermediates to recognize the properties of active sites beyond the length-scale of covalent bonds, which carry implications for epoxidation but also other reactions within solvent-filled pores of microporous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

The Role of Cu Species in the Regeneration of a Coked Cu/BEA Zeolite Catalyst

Active site occlusion by carbon species, often referred to as coke, is a common deactivation mechanism for heterogeneous catalysts. While it is known that transition metals can lower the temperature required for oxidative coke removal, the roles of ionic species and metal nanoparticles in coke removal are not well understood. This work aims to differentiate how ionic and nanoparticle Cu sites catalyze oxidative regeneration of a coked beta (BEA) zeolite catalyst. This was accomplished by synthesizing catalysts containing exclusively CuOx nanoparticles (NPs) or Cu2+ ions supported on BEA, physically mixing Cu/BEA with a coked BEA catalyst, and monitoring coke removal using in situ spectroscopy. Our results point to an improved combustion activity for CuOx NPs relative to Cu2+ ions, especially in the combustion of graphitic-type coke species. This improved understanding of coke combustion in transition metal containing catalysts informs strategies to improve catalyst regeneration, thereby increasing operational lifetimes.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗

DOE OSTI2020

Automated pipeline framework for processing of large-scale building energy time series data

Commercial buildings account for one third of the total electricity consumption in the United States and a significant amount of this energy is wasted. Therefore, there is a need for “virtual” energy audits, to identify energy inefficiencies and their associated savings opportunities using methods that can be non-intrusive and automated for application to large populations of buildings. Here we demonstrate virtual energy audits applied to large populations of buildings’ time-series smart-meter data using a systematic approach and a fully automated Building Energy Analytics (BEA) Pipeline that unifies, cleans, stores and analyzes building energy datasets in a non-relational data warehouse for efficient insights and results. This BEA pipeline is based on a custom compute job scheduler for a high performance computing cluster to enable parallel processing of Slurm jobs. Within the analytics pipeline, we introduced a data qualification tool that enhances data quality by fixing common errors, while also detecting abnormalities in a building’s daily operation using hierarchical clustering. We analyze the HVAC scheduling of a population of 816 buildings, using this analytics pipeline, as part of a cross-sectional study. With our approach, this sample of 816 buildings is improved in data quality and is efficiently analyzed in 34 minutes, which is 85 times faster than the time taken by a sequential processing. The analytical results for the HVAC operational hours of these buildings show that among 10 building use types, food sales buildings with 17.75 hours of daily HVAC cooling operation are decent targets for HVAC savings. Overall, this analytics pipeline enables the identification of statistically significant results from population based studies of large numbers of building energy time-series datasets with robust results. These types of BEA studies can explore numerous factors impacting building energy efficiency and virtual building energy audits. This approach enables a new generation of data-driven buildings energy analysis at scale.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Software issues in three dimensional continuum shape optimization employing boundary formulations

The paper addresses the issue of how individual computational techniques for the accurate and economical calculation of information required for large-scale 3D continuum structural shape optimization via boundary element analysis (BEA) formulations can be prudently selected and incorporated in large-scale BEA programs, employing either direct or iterative equation solvers. A series of techniques that allows for the incorporation of economical shape design sensitivity analysis capability with a minimal amount of software development is described. The use of reanalysis is shown to be the key ingredient associated with each of these techniques. It is concluded that, from a software engineering perspective, capabilities that facilitate 3D shape optimization can be implemented in BEA programs with only modest investments in program development.

Kane, James H.↗

NASA NTRS1994

Boundary element analysis on vector and parallel computers

Boundary element analysis (BEA) can be characterized as a numerical technique that generally shifts the computational burden in the analysis toward numerical integration and the solution of nonsymmetric and either dense or blocked sparse systems of algebraic equations. Researchers have explored the concept that the fundamental characteristics of BEA can be exploited to generate effective implementations on vector and parallel computers. In this paper, the results of some of these investigations are discussed. The performance of overall algorithms for BEA on vector supercomputers, massively data parallel single instruction multiple data (SIMD), and relatively fine grained distributed memory multiple instruction multiple data (MIMD) computer systems is described. Some general trends and conclusions are discussed, along with indications of future developments that may prove fruitful in this regard.

Kane, J. H.↗

DOE OSTI2020

Directing the Rate‐Enhancement for Hydronium Ion Catalyzed Dehydration via Organization of Alkanols in Nanoscopic Confinements

Abstract Alkanol dehydration rates catalyzed by hydronium ions are enhanced by the dimensions of steric confinements of zeolite pores as well as by intraporous intermolecular interactions with other alkanols. The higher rates with zeolite MFI having pores smaller than those of zeolite BEA for dehydration of secondary alkanols, 3‐heptanol and 2‐methyl‐3‐hexanol, is caused by the lower activation enthalpy in the tighter confinements of MFI that offsets a less positive activation entropy. The higher activity in BEA than in MFI for dehydration of a tertiary alkanol, 2‐methyl‐2‐hexanol, is primarily attributed to the reduction of the activation enthalpy by stabilizing intraporous interactions of the C β ‐H transition state with surrounding alcohol molecules. Overall, we show that the positive impact of zeolite confinements results from the stabilization of transition state provided by the confinement and intermolecular interaction of alkanols with the transition state, which is impacted by both the size of confinements and the structure of alkanols in the E1 pathway of dehydration.

Shetty, Manish↗

DOE OSTI2020

Directing the Rate‐Enhancement for Hydronium Ion Catalyzed Dehydration via Organization of Alkanols in Nanoscopic Confinements

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Benchmarking Cu/BEA and HBEA catalysts for high-octane gasoline synthesis

We distinguish rates at which carbon deposition occurs during initiation, rates at which catalytic centers are lost during deactivation, and paraffin-to-olefin ratio during propagation as benchmarks that distinguish 5 wt% Cu/H-BEA and H-BEA (Si/Al = 13.5) catalysts during dimethyl ether (DME) homologation in the presence of hydrogen. Studies that systematically vary initial DME contact time (210, 94, and 45 mol H+, initial s (mol C ) -1 ), DME pressure (4 and 22 kPa), and H 2 pressure (1, 24, and 48 kPa) reveal that Cu enables lower carbon deposition rates (on a per proton basis) in the induction period, increases the effluent paraffin-to-olefin ratio during propagation, and decreases the instantaneous site-loss yields by a factor of ~ 1.5-2x (moles of active sites lost per mole of DME) during termination sequences thus affecting the degree of product saturation and catalyst stability during DME homologation. Furthermore, these results provide mechanistic insights revealing the critical role of Cu in facilitating DME homologation to high value, high-octane gasoline-range hydrocarbons with higher cumulative turnovers than proton form H-BEA.

09 BIOMASS FUELS↗

DOE OSTI2026

Powders and pellets – Extrusion engineering for a Cu/BEA syngas-to-hydrocarbons catalyst

Converting high-performing powder catalysts from the laboratory reactor scale into effective extruded catalysts at the industrial scale remains a hurdle for advancing sustainable catalytic processes, such as the conversion of biogenic syngas into high octane gasoline. Recently, a process-intensified syngas-to-hydrocarbons (STH) reaction in a single reactor under relatively mild conditions (220–250 ºC, 0.75–2.0 MPa) was reported, enabled by the development of a dimethyl ether (DME) homologation catalyst, Cu-modified H-BEA (Cu/BEA) zeolite. In this study, we explore approaches for synthesizing engineered Cu/BEA catalysts for use in the STH reaction to retain the high performance observed with the powder catalyst. We demonstrate that changes to the order of manufacturing steps (i.e., Cu deposition, alumina binder addition, and extrusion) result in observable changes to key active sites (Brønsted acid sites and zeolitic Cu + species), and ultimately, catalyst performance. When the Cu precursor was added directly to BEA before extrusion, both types of active sites were stabilized, preserving the activity of the powder catalyst. However, when the Cu precursor was added after extrusion, the resulting Cu species were mobile, destabilizing Brønsted acid sites and leading to near-zero activity.

09 BIOMASS FUELS↗