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DOE OSTI2021

Introducing a novel technique for measuring hydrogen crossover in membrane-based electrochemical cells

Hydrogen crossover that is the unwanted hydrogen permeation across the membrane driven by the difference of gas concentrations causes a critical concern of safety and efficiency for electrochemical cells, such as fuel cells and electrolyzer cells. Although the hydrogen crossover measurement in fuel cells that employ platinum based catalysts is simple and widely used in laboratory settings, it is questionable to apply existing limiting current method to water electrolyzer cells and alkaline exchange membrane (AEM) systems, which is due to the typical catalyst materials used and membrane properties, respectively. In this work, we demonstrate the operation of a compact and low-cost method of measuring hydrogen crossover that works for both AEM and proton exchange membrane (PEM) systems. The method entails a tandem configuration that utilizes an upstream crossover cell with a downstream cell in hydrogen pump configuration to measure the crossover in the cell of interest. We have successfully measured the hydrogen crossover with different membranes at various differential pressures. The developed method can be applied to catalyst-free membranes (both PEM and AEM) as well as PGM free catalyst containing cells. It will be a promising technique for measuring hydrogen crossover in-situ for a real operating membraned-based electrochemical cell or stack.

08 HYDROGEN↗

NASA NTRS2013

Aerospace Fuels From Nonpetroleum Raw Materials

Recycling human metabolic and plastic wastes minimizes cost and increases efficiency by reducing the need to transport consumables and return trash, respectively, from orbit to support a space station crew. If the much larger costs of transporting consumables to the Moon and beyond are taken into account, developing waste recycling technologies becomes imperative and possibly mission enabling. Reduction of terrestrial waste streams while producing energy and/or valuable raw materials is an opportunity being realized by a new generation of visionary entrepreneurs; several relevant technologies are briefly compared, contrasted and assessed for space applications. A two-step approach to nonpetroleum raw materials utilization is presented; the first step involves production of supply or producer gas. This is akin to synthesis gas containing carbon oxides, hydrogen, and simple hydrocarbons. The second step involves production of fuel via the Sabatier process, a methanation reaction, or another gas-to-liquid technology, typically Fischer-Tropsch processing. Optimization to enhance the fraction of product stream relevant to transportation fuels via catalytic (process) development at NASA Glenn Research Center is described. Energy utilization is a concern for production of fuels whether for operation on the lunar or Martian surface, or beyond. The term green relates to not only mitigating excess carbon release but also to the efficiency of energy usage. For space, energy usage can be an essential concern. Another issue of great concern is minimizing impurities in the product stream(s), especially those that are potential health risks and/or could degrade operations through catalyst poisoning or equipment damage; technologies being developed to remove heteroatom impurities are discussed. Alternative technologies to utilize waste fluids, such as a propulsion option called the resistojet, are discussed. The resistojet is an electric propulsion technology with a powered thruster to vaporize and heat a propellant to high temperature, hot gases are subsequently passed through a converging-diverging nozzle expanding gases to supersonic velocities. A resistojet can accommodate many different fluids, including various reaction chamber (by-)products.

Palaszewski, Bryan A.↗

NASA NTRS2013

Aerospace Fuels from Nonpetroleum Raw Materials

Recycling human metabolic and plastic wastes minimizes cost and increases efficiency by reducing the need to transport consumables and return trash, respectively, from orbit to support a space station crew. If the much larger costs of transporting consumables to the Moon and beyond are taken into account, developing waste recycling technologies becomes imperative and possibly mission enabling. Reduction of terrestrial waste streams while producing energy and/or valuable raw materials is an opportunity being realized by a new generation of visionary entrepreneurs; several relevant technologies are briefly compared, contrasted and assessed for space applications. A two-step approach to nonpetroleum raw materials utilization is presented; the first step involves production of supply or producer gas. This is akin to synthesis gas containing carbon oxides, hydrogen, and simple hydrocarbons. The second step involves production of fuel via the Sabatier process, a methanation reaction, or another gas-to-liquid technology, typically Fischer- Tropsch processing. Optimization to enhance the fraction of product stream relevant to transportation fuels via catalytic (process) development at NASA GRC is described. Energy utilization is a concern for production of fuels whether for operation on the lunar or Martian surface, or beyond. The term "green" relates to not only mitigating excess carbon release but also to the efficiency of energy usage. For space, energy usage can be an essential concern. Other issues of great concern include minimizing impurities in the product stream(s), especially those that are potential health risks and/or could de-grade operations through catalyst poisoning or equipment damage; technologies being developed to remove heteroatom impurities are discussed. Alternative technologies to utilize waste fluids, such as a propulsion option called the resistojet, are discussed. The resistojet is an electric propulsion technology with a powered thruster to vaporize and heat a propellant to high temperature, hot gases are subsequently passed through a converging-diverging nozzle expanding gases to supersonic velocities. A resistojet can accommodate many different fluids, including various reaction chamber (by-)products.

Palaszewski, B. A.↗

DOE OSTI2018

Driving towards cost-competitive biofuels through catalytic fast pyrolysis by rethinking catalyst selection and reactor configuration

Catalytic fast pyrolysis (CFP) has emerged as an attractive process for the conversion of lignocellulosic biomass into renewable fuels and products. Considerable research and development has focused on using circulating-bed reactors with zeolite catalysts (e.g., HZSM-5) for CFP because of their propensity to form gasoline-range aromatic hydrocarbons. However, the high selectivity for aromatics comes at the expense of low carbon yield, a key economic driver for this process. In this contribution, we evaluate non-zeolite catalysts in a fixed-bed reactor configuration for an integrated CFP process to produce fuel blendstocks from lignocellulosic biomass. These experimental efforts are coupled with technoeconomic analysis (TEA) to benchmark the process and guide research and development activities to minimize costs. The results indicate that CFP bio-oil can be produced from pine with improved yield by using a bifunctional metal-acid 2 wt% Pt/TiO 2 catalyst in a fixed-bed reactor operated with co-fed H 2 at near atmospheric pressure, as compared to H-ZSM5 in a circulating-bed reactor. The Pt/TiO 2 catalyst exhibited good stability over 13 reaction-regeneration cycles with no evidence of irreversible deactivation. The CFP bio-oil was continuously hydrotreated for 140 h time-on-stream using a single-stage system with 84 wt% of the hydrotreated product having a boiling point in the gasoline and distillate range. This integrated biomass-to-blendstock process was determined to exhibit an energy efficiency of 50% and a carbon efficiency of 38%, based on the experimental results and process modelling. TEA of the integrated process revealed a modelled minimum fuel selling price (MFSP) of $4.34 per gasoline gallon equivalent (GGE), which represents a cost reduction of $0.85 GGE -1 compared to values reported for CFP with a zeolite catalyst. TEA also indicated that catalyst cost was a significant factor influencing the MFSP, which informed additional CFP experiments in which lower-cost Mo2C and high-dispersion 0.5 wt% Pt/TiO 2 catalysts were synthesized and evaluated. These materials demonstrated CFP carbon yield and oil oxygen content similar to those of the 2 wt% Pt/TiO 2 catalyst, offering proof-of-concept that the lower-cost catalysts can be effective for CFP and providing a route to reduce the modelled MFSP to $3.86–3.91 GGE -1 . This report links foundational science and applied engineering to demonstrate the potential of fixed-bed CFP and highlights the impact of coupled TEA to guide research activities towards cost reductions.

09 BIOMASS FUELS↗

DOE OSTI2024

First-Principles Insights into the Thermodynamics of Variable-Temperature Ammonia Synthesis on Transition-Metal-Doped Cu (100) and (111)

Ammonia (NH 3 ) is one of the most produced chemicals worldwide. NH 3 synthesis predominantly utilizes the Haber–Bosch (HB) process, requiring high temperatures and pressures. Despite significant process advances, ample opportunity remains for improving the rate, selectivity, catalyst stability, and energy efficiency. Inspired by a recently developed programmable heating and quenching (PHQ) technique, we present in this paper a first-principles screening of candidate single-atom alloy catalysts generated from doping (111) and (100) surfaces of copper (Cu), an ineffective HB catalyst in its pure form. We predict the thermodynamics of two rate-limiting reactions, N 2 dissociative adsorption and the final hydrogenation step leading up to NH 3 release, at 400 and 900 K. Thermodynamically, the former reaction is favored at low temperatures, while the latter is favored at high temperatures. Vanadium-, chromium-, and molybdenum-doped Cu surfaces, due to intermediate M–N covalent bonding character, emerge as appealing candidate catalysts for PHQ NH 3 synthesis, as they balance the thermodynamics of the above-mentioned reaction steps at their respective optimal temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Reports From The Frontier: Overcoming Limitations for Pure-water Anion-exchange-membrane Electrolysis

Anion-exchange-membrane electrolysis is positioned to play a key role in the predicted exponential growth of green hydrogen technology with essential R&D advances. We reveal key design parameters essential to commercialization. First, stable alkaline oxygen-evolution reaction catalysts with high electronic conductivity and minimal surface reconstruction during operation must be designed. Alkaline catalyst layers must also be applied to the membrane electrode assembly with scalable, industrially relevant techniques. Second, ionomer oxidation mitigation strategies must be developed. Furthermore, this approach could also target other creative catalyst layer design, such as phase-separation control to protect oxidation-prone organic components or catalyst engineering to direct selectivity for hydroxide over polymer oxidation. If competitive efficiency and durability can be achieved in pure water, AEM electrolysis has the potential to become a dominant electrolyzer technology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2017

Low-Energy, Low-Cost Production of Ethylene by Low- Temperature Oxidative Coupling of Methane

In this project, we develop a catalytic process technology for distributed small-scale production of ethylene by oxidative coupling of methane at low temperatures using an advanced catalyst. The Low Temperature Oxidative Coupling of Methane (LT-OCM) catalyst system is enabled by a novel chemical catalyst and process pioneered by Siluria, at private expense, over the last six years. Herein, we develop the LT-OCM catalyst system for distributed small-scale production of ethylene by identifying and addressing necessary process schemes, unit operations and process parameters that limit the economic viability and mass penetration of this technology to manufacture ethylene at small-scales. The output of this program is process concepts for small-scale LT-OCM catalyst based ethylene production, lab-scale verification of the novel unit operations adopted in the proposed concept, and an analysis to validate the feasibility of the proposed concepts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Insights into the Mechanism of Methanol Steam Reforming Tandem Reaction over CeO 2 Supported Single-Site Catalysts

We demonstrated how the special synergy between a noble metal single site and neighboring oxygen vacancies provides an "ensemble reaction pool" for high hydrogen generation efficiency and carbon dioxide (CO 2 ) selectivity of a tandem reaction: methanol steam reforming. Specifically, the hydrogen generation rate over single site Ru 1 /CeO 2 catalyst is up to 9360 mol H 2 per mol Ru per hour (579 mL H2 g Ru -1 s -1 ) with 99.5% CO 2 selectivity. Reaction mechanism study showed that the integration of metal single site and O vacancies facilitated the tandem reaction, which consisted of methanol dehydrogenation, water dissociation, and the subsequent water gas shift (WGS) reaction. In addition, the strength of CO adsorption and the reaction activation energy difference between methanol dehydrogenation and WGS reaction play an important role in determining the activity and CO 2 selectivity. Our study paves the way for the further rational design of single site catalysts at the atomic scale. Furthermore, the development of such highly efficient and selective hydrogen evolution systems promises to deliver highly desirable economic and ecological benefits.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

FeN 4 Sites Embedded into Carbon Nanofiber Integrated with Electrochemically Exfoliated Graphene for Oxygen Evolution in Acidic Medium

Abstract Development of inexpensive and efficient oxygen evolution reaction (OER) catalysts in acidic environment is very challenging, but it is important for practical proton exchange membrane water electrolyzers. A molecular iron–nitrogen coordinated carbon nanofiber is developed, which is supported on an electrochemically exfoliated graphene (FeN 4 /NF/EG) electrocatalyst through carbonizing the precursor composed of iron ions absorbed on polyaniline‐electrodeposited EG. Benefitting from the unique 3D structure, the FeN 4 /NF/EG hybrid exhibits a low overpotential of ≈294 mV at 10 mA cm −2 for the OER in acidic electrolyte, which is much lower than that of commercial Ir/C catalysts (320 mV) as well as all previously reported acid transitional metal‐derived OER electrocatalysts. X‐ray absorption spectroscopy coupled with a designed poisoning experiment reveals that the molecular FeN 4 species are identified as active centers for the OER in acid. The first‐principles‐based calculations verify that the FeN 4 –doped carbon structure is capable of reducing the potential barriers and boosting the electrocatalytic OER activity in acid.

Lei, Chaojun↗

DOE OSTI2025

Perovskite Catalysts for Pure-Water-Fed Anion-Exchange-Membrane Electrolyzer Anodes: Co-design of Electrically Conductive Nanoparticle Cores and Active Surfaces

Anion-exchange-membrane water electrolyzers (AEMWEs) are a possible low-capital-expense, efficient, and scalable hydrogen-production technology with inexpensive hardware, earth-abundant catalysts, and pure water. However, pure-water-fed AEMWEs remain at an early stage of development and suffer from inferior performance compared with proton-exchange-membrane water electrolyzers (PEMWEs). One challenge is to develop effective non-platinum-group-metal (non-PGM) anode catalysts and electrodes in pure-water-fed AEMWEs. We show how LaNiO3-based perovskite oxides can be tuned by cosubstitution on both A- and B-sites to simultaneously maintain high metallic electrical conductivity along with a degree of surface reconstruction to expose a stable Co-based active catalyst. The optimized perovskite, Sr0.1La0.9Co0.5Ni0.5O3, yielded pure-water AEMWEs operating at 1.97 V at 2.0 A cm-2 at 70 °C with a pure-water feed, thus illustrating the utility of the catalyst design principles.

Zhai, Tingting↗

NASA NTRS2012

Development and Testing of a Methane/Oxygen Catalytic Microtube Ignition System for Rocket Propulsion

This study sought to develop a catalytic ignition advanced torch system with a unique catalyst microtube design that could serve as a low energy alternative or redundant system for the ignition of methane and oxygen rockets. Development and testing of iterations of hardware was carried out to create a system that could operate at altitude and produce a torch. A unique design was created that initiated ignition via the catalyst and then propagated into external staged ignition. This system was able to meet the goals of operating across a range of atmospheric and altitude conditions with power inputs on the order of 20 to 30 watts with chamber pressures and mass flow rates typical of comparable ignition systems for a 100 lbf engine.

Deans, Matthew↗

NASA NTRS2012

Development and Testing of a Methane/Oxygen Catalytic Microtube Ignition System for Rocket Propulsion

Deans, Matthew C.↗

DOE OSTI2020

Mapping of Heterogeneous Catalyst Degradation in Polymer Electrolyte Fuel Cells

Pt catalysts in polymer electrolyte fuel cells degrade heterogeneously as the catalyst particles are exposed to local variations throughout the catalyst layer during operation. State-of-the-art analytical techniques for studying degradation of Pt catalysts do not possess fine spatial resolution to elucidate such non-uniform degradation behavior at a large electrode level. A new methodology is developed to spatially resolve and quantify the heterogeneous Pt catalyst degradation over a large area (several cm ) of aged MEAs based on synchrotron X-ray microdiffraction. PEFC single cells are aged using voltage cycling as an accelerated stress test and the degradation heterogeneity at a micrometer length scale is visualized by mapping Pt catalyst particle size after voltage cycling. It is demonstrated in detail that the Pt catalyst particle size growth is non-uniform and follows the flow field geometry. The Pt particle size growth is greater in the area under the flow field land, while it is minimal in the area under the flow field channel. Additional non-uniformity is observed with the Pt particle size increasing more rapidly at the air outlet area than the Pt particle size at the inlet area.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Membrane Electrode Assembly Manufacturing Automation Technology for the Electrochemical Compression of Hydrogen: Cooperative Research and Development (Final Report)

Electrochemical compression has the possibility to outcompete mechanical compression for hydrogen end- use applications. While HyET has a compressor that can output JO kilograms (kg)/day (fully scalable from home-to-industrial application) at up to 700 bar, the energy demand and reliability require top-quality electrochemical hydrogen compression (EHC) membrane electrode assemblies (MEAs), preferably prepared by cost-effective high-capacity manufacturing. High pressure requires a special MEA design, deviating from typical proton exchange membrane fuel cell (PEMFC) MEAs with adapted catalyst layer substrates, asking for a modified coating process. The National Renewable Energy Laboratory (NREL) will help HyET by developing an automated catalyst coating process fit for EHC MEA manufacturing. In addition, inline quality inspection methods will be developed/selected to improve the MBA quality as it is used for EHC stack assembly. In a joint effort, NREL and HyET will even design an automated manufacturing process for the EHC MEA and approach potential United States (US) suppliers of manufacturing equipment.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2026

Nitrogenated Graphene Quantum Dot-Derived Copper Single-Atom Catalyst for Oxygen Reduction Reaction

Despite the promise of fuel cells as sustainable energy conversion technologies, their widespread adoption is hindered by the high cost of platinum group metal (PGM) catalysts, particularly for catalyzing the oxygen reduction reaction (ORR) at the cathode. Here, we report copper-based single-atom catalysts (Cu-SACs) as cost-effective non-PGM alternatives for ORR. The catalysts were synthesized via simple pyrolysis of pyrene-derived amine-terminated graphene quantum dots (GQDs) in the presence of nitrogen and metal precursors. The abundant nitrogen functionality in GQDs effectively stabilized isolated Cu atoms during their conversion to porous carbon. A subsequent acid-washing step yielded a high density of atomically dispersed Cu active sites. X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and high-resolution scanning transmission electron microscopy (HR-STEM) confirmed the effective incorporation of isolated Cu atoms into the carbon matrix through copper–nitrogen (Cu-N) coordination. Electrochemical measurements revealed excellent ORR activity with a dominant four-electron pathway. This synthetic strategy provides a practical route to developing economically viable, non-precious metal catalysts.

catalysts↗

DOE OSTI2025

Mechanistic study of a CO-free pathway in the methanol oxidation reaction over oxygen vacancies in NiOOH

The methanol oxidation reaction is a key reaction in direct methanol fuel cells. Prior research indicates that if oxygen vacancies in NiOOH serve as the active sites, the methanol oxidation mainly proceeds through the formate-involving pathway, which is a CO-free pathway, distinct from the conventional path over transition metal catalysts, though the fundamental reason for this suppressed CO formation is unclear. Herein, we report density functional theory calculations, through which we uncover the underlying reasons for this alternate path of methanol oxidation over the oxygen vacancies in NiOOH. We find that the existence of oxygen vacancies in NiOOH affects the adsorption configuration of adsorbates and that the interfacial charge transfer is minimal for CHO and CO intermediates. In addition, CHO, a key intermediate to form CO, adsorbs at the oxygen vacancy through the oxygen atom, leading to low stability due to the incomplete valence saturation of the carbon atom. This weak electronic interaction and instability effectively inhibit CHO formation and, consequently, CO formation. These insights provide valuable guidance for the development of efficient and CO-tolerant catalysts for methanol oxidation.

Ho, Thy [University of Oklahoma, Norman, OK (Unite↗

NASA NTRS1989

Oxygen electrodes for rechargeable alkaline fuel cells-II

The primary objective of this program is the investigation and development of electrocatalysts and supports for the positive electrode of moderate temperature single-unit rechargeable alkaline fuel cells. Approximately six support materials and five catalyst materials have been identified to date for further development.

Swette, L.↗

NASA NTRS1990

Oxygen electrodes for rechargeable alkaline fuel cells. II

The primary objective of this program is the investigation and development of electrocatalysts and supports for the positive electrode of moderate temperature, single-unit, rechargeable alkaline fuel cells. Approximately six support materials and five catalyst materials have been identified to date for further development.

Swette, L.↗