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DOE OSTI2023

A Compton transmission polarimeter for DC and SRF electron photo-injectors

The production of high-current and intense spin polarized electron beams is of great importance in electron-based facilities. Tests are planned to produce such beams in 2023 using GaAs-based photocathodes installed in the Brookhaven National Lab RHIC Coherent electron Cooling superconducting radiofrequency (SRF) photogun [1]. A fast and efficient electron polarimeter operating in the MeV energy range is required to measure the beam spin polarization. While Mott polarimeters provide larger measured asymmetries, a Compton Transmission polarimeter is well suited in the few MeV energy range. In this work, we report on a relatively compact and cost-effective Compton transmission polarimeter which has been built and calibrated at Jefferson Lab (JLab). First, we present the design of the polarimeter radiator, polarized target analyzing magnet, BGO detector assembly and data acquisition system. Next, results of a two-week commissioning study performed at the JLab Upgraded Injector Test Facility will be described. Here, a well-known polarized electron beam produced from a bulk GaAs photocathode in a dc high-voltage photogun was first measured in a 180 keV Mott scattering polarimeter, then used to characterize and calibrate the Compton transmission polarimeter as a function of the polarized target magnetization and beam properties. Finally, we report an effective analyzing power of the Compton polarimeter and compare experimental results with those produced via Geant4 simulations.

Blume, G.↗

DOE OSTI2023

A Compton transmission polarimeter for DC and SRF electron photo-injectors

Blume, G.↗

DOE OSTI2024

Radiation-Hard Smart-Pixel Detector ASIC ReadOut with Digital AI in 28nm

Detectors at future high energy colliders will face enormous technical challenges. Disentangling the unprecedented numbers of particles expected in each event will require highly granular silicon pixel detectors with billions of readout channels. With event rates as high as 40 MHz, these detectors will generate petabytes of data per second. To enable discovery within strict bandwidth and latency constraints, future trackers must be capable of fast, power efficient, and radiation hard data-reduction at the source. This effort is pursuing the co-design development of high-performance readout smart pixel ASICs for a future Phase III High Luminosity upgrade of the Large Hadron Collider. A 1.6mm2 ASIC prototype was designed by Fermilab in CMOS 28 nm bulk process and submitted for manufacturing in February 2024. It leverages the analog front-end pixel design of a previous prototype fabricated and tested in 2023, which achieved a simulated detection level of ~400e- with 30fF input capacitance. The ROIC consists of two matrices of 16×16 smart pixels, each 25×25 μm2 in size. Each smart pixel contains a charge-sensitive preamplifier with leakage current compensation and three auto-zero comparators for a 2-bit flash-type ADC. There is digital space for the integration of our fully combinatorial AI that performs momentum classification at the bunch crossing rate. The total power consumption is ∼6μW per pixel, which corresponds to ~1mW/cm2. The ASIC incorporates programmable front-end charge injection circuitry to generate pixel cluster charges during characterization. The cluster profile will be generated to duplicate hit characteristics of various momentum (pT). We will present early results from chip testing.

Parpillon, Benjamin↗

DOE OSTI2025

The Spectroscopic Stage-5 Experiment

The existence, properties, and dynamics of the dark sectors of our universe pose fundamental challenges to our current model of physics, and large-scale astronomical surveys may be our only hope to unravel these long-standing mysteries. In this white paper, we describe the science motivation, instrumentation, and survey plan for the next-generation spectroscopic observatory, the Stage-5 Spectroscopic Experiment (Spec-S5). Spec-S5 is a new all-sky spectroscopic instrument optimized to efficiently carry out cosmological surveys of unprecedented scale and precision. The baseline plan for Spec-S5 involves upgrading two existing 4-m telescopes to new 6-m wide-field facilities, each with a highly multiplexed spectroscopic instrument capable of simultaneously measuring the spectra of 13,000 astronomical targets. Spec-S5, which builds and improves on the hardware used for previous cosmology experiments, represents a cost-effective and rapid approach to realizing a more than 10$\times$ gain in spectroscopic capability compared to the current state-of-the-art represented by the Dark Energy Spectroscopic Instrument project (DESI). Spec-S5 will provide a critical scientific capability in the post-Rubin and post-DESI era for advancing cosmology, fundamental physics, and astrophysics in the 2030s.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Optimization of Superconducting Linac for Proton Improvement Plan-II (PIP-II)

PIP-II is an essential upgrade of the Fermilab complex that will enable the worlds most intense high-energy beam of neutrinos for the international Deep Underground Neutrino Experiment at LBNF and support a broad physics program at Fermilab. Ultimately, the PIP-II superconducting linac will be capable of accelerating the $H-$ CW beam to 800 MeV with an average power of 1.6 MW. To operate the linac with such high power, beam losses and beam emittance growth must be tightly controlled. In this paper, we present the results of global optimization of the Linac options towards a robust and efficient physics design for the superconducting section of the PIP-II linac. We also investigate the impact of the nonlinear field of the dipole correctors on the beam quality and derive the requirement on the field quality using statistical analysis. Finally, we assess the need to correct the quadrupole focusing produced by Half Wave, and Single Spoke accelerating cavities. We assess the feasibility of controlling the beam coupling in the machine by changing the polarity of the field of linac focusing solenoids

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

OPALCO - Decatur Island Solar and Energy Storage Project: An Assessment of Battery Technical Performance

Orcas Power & Light Cooperative (OPALCO) is a member-owned, nonprofit cooperative utility that provides energy services to approximately 11,200 customers across 20 islands in San Juan County, Washington. OPALCO’s mostly hydroelectric power is generated by Bonneville Power Administration and delivered to the islands by submarine cables. In 2016, as part of the second round of funding from the Washington state Clean Energy Fund, OPALCO received a $1 million matching grant to support a project that deployed a 504-kW LG community photovoltaic (PV) system in combination with a 1 MW/2 MWh lithium-iron-phosphate battery energy storage system (BESS) on Decatur Island, Washington. The Decatur Island Substation is essential to ensuring reliable energy for the residents of the San Juan Islands as it is the point of interconnection with the mainland transmission system. The BESS, in combination with the community solar array, will deliver an innovative method to both defer the costly upgrade of the transmission system and allow for other high-value applications intended to benefit the utility and its customers. In 2018, Pacific Northwest National Laboratory (PNNL) completed a preliminary economic assessment for several identified use cases in collaboration with OPALCO. Between August 2021 and May 2022, extensive testing was conducted, and the results were used to assess the technical performance of the BESS subjected to actual field operations. Both reference performance and use case tests were performed: (a) Reference performance tests assess the general technical capabilities of the BESS, such as energy capacity, round-trip efficiency (RTE), ramp rate, and signal tracking capability. These are the first tests performed (baseline) and are repeated after use case tests (post cycle). A standardized U.S. Department of Energy (DOE) energy storage performance protocol was used to characterize the BESS, including representative duty cycle profiles, test procedure guidance, and calculation guidance for determining key characteristics. (b) Use case tests examine the performance of the BESS for specific use cases using duty cycles developed by PNNL in collaboration with OPALCO. Four use cases were selected for testing: 1) demand charge reduction, 2) load shaping, 3) outage mitigation, and 4) transmission deferral. The use case duty cycles were developed based on utility and site-specific characteristics in addition to the technical characteristics and physical capabilities of the BESS. Use case tests were performed between the baseline and post cycle tests. This report describes the BESS and its components, presents testing and performance analysis results, and shares key insights and lessons learned from this project. Outcomes of the tests and analyses will help OPALCO understand the performance of the Decatur Island BESS in its current state and design appropriate operational strategies for this and other BESSs over the long term.

14 SOLAR ENERGY↗

DOE OSTI2022

Designing an innovation system to support profitable electro- and bio-catalytic carbon upgrade

Carbon capture, utilisation, and storage (CCUS) can mitigate an estimated 14–20% of CO 2 emissions by 2050. Here, we evaluate an integrated electrocatalysis and biocatalysis CCUS pathway, using externally-supplied renewable electricity to convert over 12 MtCO 2 to poly(3-hydroxybutyrate) via methanol and formate intermediates. A techno-economic and policy-innovation analysis provides insight into global CCUS innovation. Results suggest that innovation should focus on improving methanol faradaic efficiency, formate biocatalysis efficiency, electrocatalysis current density, and catalyst performance. Methanol and formate composition influences performance, but higher formate content can improve economics by US$3.8B over a 30 year lifetime. Profitable scenarios hinge on reducing methanol separation costs – through innovation or reduced energy usage – along with cheap renewable electricity and/or carbon pricing. Our evaluation of the global innovation status signifies that coordinated strategies are required to realise emissions cuts from CCUS. Innovation can be spurred by targeted investments and policies that promote emissions reductions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

BETO 2021 Peer Review - Catalytic Upgrading of Pyrolysis Vapors 2.3.1.314

Catalytic fast pyrolysis (CFP) is a versatile pathway for the direct liquefaction of biomass and waste carbon sources to generate a stabilized bio-oil intermediate that can be further processed into renewable fuels, chemicals, and materials. The objective of this project is advance the CFP state-of-technology through integrated catalyst and process development, expand market responsiveness by creating routes to novel co-products, and provide experimental data to inform process modelling and scale-up activities. Research advancements over the past two years include reducing analytical uncertainty by achieving 100 ± 1% carbon balances during reaction testing with woody biomass, improving process efficiency by achieving a 4x increase in catalyst cycle length, demonstrating compatibility with waste feedstocks, and confirming process durability for 100+ reaction cycles. Additionally, this project supported a comprehensive pathway review to evaluate scale-up needs. This review resulted in the early identification of technical risks and informed proactive planning for the BETO 2022 Verification. Other impacts from this project include generation of broadly enabling scientific knowledge (14 publications/18 presentations since 2019), engagement with industry partners (e.g., Johnson Matthey and ExxonMobil), and identification of a promising pathway to market that addresses emerging demands for biogenic refinery feedstocks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Guest Editorial: Planning and operation of resilient distribution system for integrated multi-energy

Resilience is the ability of power systems to prepare for and adapt to low-probability, high-impact incidents and withstand and recover rapidly from disruptions. With the ageing of electricity distribution infrastructure and increasing threats of weather-related incidents and natural disasters, the need to effectively enhance the resilience of the electricity distribution system has become urgent and has attracted worldwide attention. Although there are an increasing number of publications related to enhancing resilience strategies, resilience is an emerging concept in power systems. Existing practices are mostly focused on deploying distributed energy resources (DERs) and microgrids, hardening the existing infrastructures and building redundant capacities. However, from a broader perspective, resilience enhancement of power distribution system is a systematic engineering, involving long-term system planning and upgrading (e.g., deployment of smart grid technologies and intelligent switches), short-term proactive scheduling, real-time robust and resilient control of DERs, and post-event restoration and recovery strategies. Based on this point, this Special Issue in IET Energy System Integration focuses on soliciting the most recent and original technologies, scheduling and control strategies for improving the resilience of power distribution system. Eight papers are presented in this Special Issue, covering various aspects related to resilience enhancement of power distribution system, including fault-tolerant frequency measurement, robust scheduling of integrated electricity and district heating systems, robust control of DERs, efficient methods for safety verification as well as novel graph theory-based approach to restore the distribution systems after multiple simultaneous faults. A brief introduction of these 8 papers is provided below.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2020

Performance Evaluation of Three RTU Energy Efficiency Technologies

This project was part of an effort by CLEAResult and ComEd to evaluate the energy saving potential of emerging technologies in the Chicago area. This project focused on evaluating emerging technologies related to rooftop units (RTUs). An RTU with a single-stage compressor and a constant-speed fan with an induction motor was selected as the baseline for technology comparison. Three retrofit strategies were investigated. The first two involved replacing the single-stage compressor of an RTU by either a two-stage or variable-speed compressor and adding a variable frequency drive (VFD) to the constant speed fan. The use of a multi-/variable-stage compressor improves the part-load efficiency of the compressor which will ultimately result in annual energy savings as well as peak demand shaving in some cases where the design capacity of the RTU is larger than the maximum cooling load of the building space that it is serving. The third technology was the use of a high rotor pole switched reluctance motor (SRM) as a replacement for the constant-speed supply fan. The SRM was applied in single-speed, two-stage and variable-speed compressor RTUs. SRM motors run via reluctance torque. Their stator poles are driven by direct current (DC) power and require an inverter as well as active control when using alternating current (AC) power. This inherent property results in high efficiency over a range of operating conditions. It also exhibits higher efficiency compared to variable frequency drives (VFDs) since its switching frequency is much slower (SCE, 2018).The three technologies investigated are summarized below: 1) Replacing the single-speed compressor with a two-stage compressor and adding a VFD to the supply fan. 2)Replacing the single-speed compressor with a variable-speed compressor and adding a VFD to the supply fan. 3) Replacing the constant-speed induction motor of the supply fan with a high rotor pole SRM. DOE’s building simulation platform EnergyPlus and its graphical user interface OpenStudio were used to evaluate the energy-saving potential of upgrading RTUs, by leveraging experimental data from previous research.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Collimation Systems for the PSR

This note provides a review of collimator systems being used or considered in high-intensity proton accelerators like SNS, J-PARC, LHC, and PIP-II. These facilities use collimators to remove beam halo, restrict transverse size and momentum in the beam to constrain beam losses around collimators and minimize beam losses downstream, particularly losses arising from particles missing the design location at the stripping foil when injected into the proton storage ring. Collimators are placed either in the transport injection lines (single-pass collimators) or in the rings (multi-pass collimators). Collimators in the transport line are placed around stripping foils in H- accelerators, allowing the beamline optics to get rid of the unstripped protons into well localized absorbers. Rings and proton accelerators mostly rely on tungsten scrapers and collimators in a multi-stage configuration to clean the scattered beam particles mainly responsible for heavy losses at high energies. Placement of the collimators is carefully chosen in terms of the right phase advance to maximize the collimating efficiency, whether the collimation is intended to match an injection stripping foil or a downstream acceptance. Collimation systems are designed with the specific concerns of each facility in mind, although all of them prioritize the minimization of activation due to beam losses to enable hands-on access during maintenance periods. At LANSCE, there are no high-energy collimators, although pairs of horizontal and vertical jaws are routinely used in the LEBT to clean and control the transverse beam profile delivered downstream. This report will help in understanding, together with the beam dynamics simulations, which collimation schemes would be most effective for the PSR upgrade. For example, SNS designed off-momentum collimators to be placed in a 90° arc bend, a high-dispersion region in the beam injection line, very similar to the bend at Line D in LANSCE. This system was very effective at minimizing losses during injection into the SNS accumulator ring and is being re-designed for future operation.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Design options for a superconducting ion linac

Following a review of the design options for a superconducting ion linac, we present here an alternative design for the pre-stripper section of the superconducting driver linac for the rare isotope science project (RISP) of the Institute for Basic Science in Korea. The proposed alternative design takes advantage of the recent accelerator developments at Argonne, namely for the recent ATLAS intensity and efficiency upgrade and the Fermilab proton improvement plan project (PIP-II). In particular, the state-of-the-art performance of quarter-wave (QWRs) and half-wave resonators (HWRs), the integrated steering correctors and cold beam position monitors (BPMs) for a compact cryomodule design. In order to simplify the design and avoid frequency transitions, we used two types of QWRs at 81.25 MHz while the baseline design has QWRs at 81.25 MHz and HWRs at 162.5 MHz. The new QWR types were optimized for β ~0.05 and ~0.11, respectively, and corrected for beam steering effects. Nine cryomodules are required to reach the stripping energy of 18.5 MeV/u for uranium beam. An alternative radio-frequency quadrupole (RFQ) design was also developed. It is optimized with the multi-harmonic buncher (MHB) to produce a much smaller longitudinal emittance, offering much needed flexibility for beam tuning and more tolerance to errors. Following the lattice design optimization, end-to-end beam dynamics simulations including most important sources of machine error were performed. The results showed that the design is robust and tolerant to errors with no beam loss observed for typical machine errors.

43 PARTICLE ACCELERATORS↗

DOE OSTI2022

WBG-Enabled Current-Source Inverters for Integrated PM Motor Drives

This project takes advantage of the special capabilities of wide-bandgap (WBG) power semiconductor devices to develop innovative power electronics in the form of new current-source inverters (CSIs) that offer promising advantages over the dominant voltage-source inverter (VSI) topology. These CSIs, in turn, are extremely well-suited for integration into the housings of permanent magnet synchronous machines (PMSMs) to form integrated motor drives (IMDs). These new IMDs offer great promise for achieving major energy savings in a wide variety of applications that benefit from adjustable-speed control, including air conditioners, laundry appliances, industrial pumps/compressors, electric vehicles, and aerospace drives. WBG devices play a critical enabling role in these new IMDs because of their transformative features including much higher switching frequencies, lower losses, and compatibility with high operating temperatures. When incorporated into new CSI-based IMDs with PM machines, these WBG switches open the door to achieving major increases in power density, drive system efficiency, and fault tolerance, as well as substantial reductions in electromagnetic interference (EMI), manufacturing cost, and temperature-induced failures. The higher operating temperature capability of WBG devices compared to conventional silicon power devices is very appealing in IMD applications because the power electronics is mounted in close proximity to the motors which typically operate at temperatures well above the maximum limits of today’s silicon-based power electronics. This project has succeeded in designing, building, and testing multiple prototype versions of this CSI-IMD that have overcome many technical challenges in order to demonstrate the impressive performance improvements that can be achieved by the WBG-enabled CSI-IMD. The preliminary demo and bench-top versions of the current-source inverter developed during the first two years of the project were critical to laying the technical foundations for the 3 kW prototype CSI-IMD unit that was successfully built and tested during the third year. This prototype CSI-IMD unit was designed to fit within the housing envelope of the original permanent magnet (PM) synchronous machine in order to meet the demanding power density requirements that were set at the beginning of the project. All of the remaining performance objectives set for the prototype CSI-IMD unit including efficiency and electromagnetic interference (EMI) were also met. The last 18 months of the project were devoted to developing further enhancements of the WBG-enabled CSI-IMD technology that better prepare it for commercial production. More specifically, an upgraded version of the prototype CSI-IMD unit was developed that moved the power electronics into the same machine housing chamber as the motor, substantially raising the thermal demands on the power electronics. Tests with five different combinations of motor enclosure types and air cooling configurations were evaluated. Importantly, this work confirmed that the power electronics can deliver its full rated power and still operate well within its maximum temperature limits even for worst-case conditions when the housing is “totally-enclosed” without any openings for air to enter or exit the enclosure, and no blower/fan is provided to blow air over the outside surface of the enclosure. Reaching the full performance and energy-savings potential of this disruptive CSI-IMD motor drive technology is highly consistent with ARPA-E’s stated mission to “enhance the economic and energy security of the United States” while also supporting its commitment to “ensure that the U.S. maintains a technological lead in developing and deploying advanced energy technologies”. Follow-on projects are under way to explore the scalability of WBG-enabled CSI-IMD technology to 100 kW (peak) electric vehicle traction drives and fault-tolerant modular motor drives for future electrified aircraft propulsion applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Permanent Magnets for the CEBAF 24GeV Upgrade

An upgrade of the CEBAF facility to double its present energy of 12GeV has been proposed. To provide double the number of linac passes using the existing five stacked arc beamlines, some beamlines are replaced by fixed-field accelerator (FFA) arcs, allowing multiple energies to pass through the same magnets. A solution is presented in which two of the existing electromagnetic beamlines are replaced with permanent magnet non-scaling FFA arcs, as demonstrated at CBETA. The two-stage design reduces peak magnetic field and synchrotron radiation loss compared to using a single stage. FFAs do not pulse their magnets, making permanent magnets a promising and power-efficient technology option. However, the magnetic field requirements are still at the high end of accelerator permanent magnets produced thus far (1.6T peak on beam), while the magnets must also be combined-function, having a gradient with a dipole offset. Designs using a novel oval aperture and open midplane within an adapted Halbach magnet are presented.

Brooks, S. J.↗

DOE OSTI2023

Recent Progress in Electrochemical Upgrading of Bio-Oil Model Compounds and Bio-Oils to Renewable Fuels and Platform Chemicals

Sustainable production of renewable carbon-based fuels and chemicals remains a necessary but immense challenge in the fight against climate change. Bio-oil derived from lignocellulosic biomass requires energy-intense upgrading to produce usable fuels or chemicals. Traditional upgrading methods such as hydrodeoxygenation (HDO) require high temperatures (200–400 °C) and 200 bar of external hydrogen. Electrochemical hydrogenation (ECH), on the other hand, operates at low temperatures (<80 °C), ambient pressure, and does not require an external hydrogen source. These environmental and economically favorable conditions make ECH a promising alternative to conventional thermochemical upgrading processes. ECH combines renewable electricity with biomass conversion and harnesses intermediately generated electricity to produce drop-in biofuels. This review aims to summarize recent studies on bio-oil upgrading using ECH focusing on the development of novel catalytic materials and factors impacting ECH efficiency and products. Here, electrode design, reaction temperature, applied overpotential, and electrolytes are analyzed for their impacts on overall ECH performance. We find that through careful reaction optimization and electrode design, ECH reactions can be tailored to be efficient and selective for the production of renewable fuels and chemicals. Preliminary economic and environmental assessments have shown that ECH can be viable alternative to convention upgrading technologies with the potential to reduce CO2 emissions by 3 times compared to thermochemical upgrading. While the field of electrochemical upgrading of bio-oil has additional challenges before commercialization, this review finds ECH a promising avenue to produce renewable carbon-based drop-in biofuels. Finally, based on the analyses presented in this review, directions for future research areas and optimization are suggested.

09 BIOMASS FUELS↗

DOE OSTI2021

Computational Fluid Dynamics Modeling to Simulate a Combined Reforming Process for Syngas and Hydrogen Production

An Oxygen Transport Membrane (OTM) combined reforming technology for producing syngas and hydrogen integrates the advantages of multiple processes—steam methane reforming (SMR), autothermal reforming (ATR), an air separation unit (ASU)—into a single integrated technology. The OTM consists of a primary reforming tube, in which desulfurized natural gas is partially reformed by steam at high pressure in the presence of a metal catalyst. This process is followed in series by a ceramic OTM with a secondary reformer, in which residual methane reforms and O 2 - ions react with a portion of the CO and H 2 fuel to provide the heat to support both primary and secondary reforming. Although the OTM combined reformer technology for syngas and H 2 production has been substantially developed in the last decade, several challenges that affect the overall production efficiency and reliability are yet to be fully understood, addressed, and resolved. Therefore, developing Computational Fluid Dynamics (CFD) models that incorporate fluid dynamics, mass transport, kinetics, heat transport, and structural mechanics is critical to understanding and minimizing the probability of tube failures during the startup and operation. In this report, an exhaustive literature review was performed to survey the current state of technology for producing syngas and H 2 using either conventional or renewable energy sources. The feedstocks reviewed include natural gas and coal for the conventional technologies, whereas biomass, solar, wind, and nuclear energy for the renewable technologies. The existing industry-grade COMSOL multiphysics models of OTM were upgraded for the latest software release. In addition, they were improved to help achieve grid and solver independence and were successfully ported on the ORNL high-performance computing clusters to speed up their run times. A 42% reduction in the simulation run time was achieved. A new higher-fidelity CFD model of an OTM tube was developed in the StarCCM+ simulation platform. This new model was designed to simulate various physics using first principles, e.g., turbulent flow, heat transfer, and chemical reactions while avoiding unnecessary simplifications. The resulting predictions were qualitatively assessed and provided useful insights into the multiphysics complexity of an OTM tube.

08 HYDROGEN↗

DOE OSTI2024

Carl T. Hayden Veterans Affairs Medical Center: Smart Buildings Case Study

The purpose of this smart buildings case study is to showcase a leading example of a GEB renovation project in the federal buildings space and provide key information on the technology and control upgrades, costs, and energy and utility bill savings. This case study also provides information and recommendations for selecting energy conservation measures (ECMs) and choosing energy and cost reduction strategies from the energy management team at the site. The findings from this successful GEB project can be used to help pave the way for additional GEB retrofits in the future. The Carl T. Hayden Veterans Affairs (VA) Medical Center in Phoenix, Arizona, demonstrates that GEB strategies and technologies can be realistically deployed today across buildings with substantial energy and cost savings. The project implemented both ECMs and grid-interactive technologies and controls strategies, making it a leading example of a smart, sustainable, and efficient commercial building.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2023

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗