A Redox-Active 2D Metal-Organic Framework for Efficient Lithium Storage with Extraordinary High Capacity
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99 GENERAL AND MISCELLANEOUS↗
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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Mixed Enthalpy–Entropy Descriptor for the Rational Design of Synthesizable High-Entropy Materials Over Vast Chemical Spaces
The practically unlimited high-dimensional composition space of high-entropy materials (HEMs) has emerged as an exciting platform for functional material design and discovery. However, the identification of stable and synthesizable HEMs and robust design rules remains a daunting challenge. Here, we propose a mixed enthalpy–entropy descriptor (MEED) that enables highly efficient, robust, high-throughput prediction of synthesizable HEMs across vast chemical spaces from first-principles. The MEED is based on two parameters: the relative formation enthalpy with respect to the most stable competing compound and the spread of the point-defect formation energy spectrum. The former measures the relative synthesizability of an HEM to its most stable competing phase, going beyond the conventional thermodynamic understanding. Further, the latter gauges the relative entropy forming ability of an HEM, entailing no sampling over numerous alloy configurations. By applying the MEED to two structurally distinct representative material systems (i.e., 3D rocksalt carbides and 2D layered sulfides), we not only successfully identify all experimentally reported HEMs within these systems but also reveal a cutoff criterion for assessing their relative synthesizability within each system. By the MEED, tens of new high-entropy carbides and 2D high-entropy sulfides are also predicted, which have the potential for a wide variety of applications such as coating in aerospace devices, energy conversion and storage, and flexible electronics.
36 MATERIALS SCIENCE↗
Jianlin Li: Accelerating battery manufacturing and recycling
With continued penetration of consumer electronics and electric vehicles into the evergrowing marketplace, there is a critical need for an efficient and sustainable battery supply chain. This includes the production of raw materials, the design, development, and processing of cell materials and systems, and end-of-life product recycling. The Oak Ridge National Laboratory (ORNL) has established a research program dedicated to addressing many aspects of these key challenges. Here, we asked Jianlin Li, a Senior R&D Staff and leader of the Energy Storage and Conversion Manufacturing Group, his opinion on the role of chemistry and materials science in mitigating the impacts of critical materials in battery supply chains.
25 ENERGY STORAGE↗
Progress and perspectives on pre-lithiation technologies for lithium ion capacitors
This review summarizes the progress of pre-lithiation technologies involving the fundamental research and practical application of LICs.
Jin, Liming↗
Quaternized Polynorbornene Random Copolymers for Fuel Cell Devices
Quaternized polymers are critical components for various energy devices. Vinyl-addition polynorbornenes provide high mechanical strength, high ion conductivity, and chemical stability in a wide range of pH environments due to the all-C–C bond backbone. In this paper, we present the synthesis of a series of quaternized polynorbornene random copolymers via vinyl addition polymerization and elucidate the impact of polymer composition on their properties. The quaternary ammonium alkyl tether length and the ratio of n-hexylnorbornene to unsubstituted norbornene are systemically tailored. A copolymer of 5-(3-bromopropyl)-2-norbornene and norbornene with pendant trimethylammonium groups achieved hydroxide conductivity of 109 mS/cm at 80 °C with a modest water uptake of 72%. The addition of n-hexylnorbornene to the copolymer, to make a terpolymer, allows for the polymer composition to be tailored for properties, including a decrease in water uptake and higher processability, despite a slightly decreased hydroxide conductivity. Moreover, the developed membranes are chemically robust and highly mechanically stable, enabling thin membranes to be easily fabricated. This study provides insight into important design parameters for quaternized polynorbornenes for a variety of energy storage and conversion devices, especially fuel cells.
25 ENERGY STORAGE↗
Regenerative Fuel Cell Systems for Lunar Surface Applications
A discrete Regenerative Fuel Cell (RFC), comprised of a Proton Exchange Membrane (PEM) Fuel Cell (FC) system integrated with a PEM Electrolyzer (EZ) system, can provide energy conversion and storage options for applications where batteries are not practical. This includes missions on the lunar surface where long charge and discharge periods result in extremely high battery system mass for sufficient energy storage. While both PEM FC and PEM EZ are mature terrestrial technologies, there is still a lot of development needed for aerospace applications. Integrating the PEM FC and PEM EZ systems together requires the integration of multiple thermal, fluid, and electrical subsystems, increasing the complexity of the overall RFC system. Additionally, Balance of Plant (BoP) components and subsystems play a crucial role in the effective performance to maximize the RFC round trip efficiency. This presentation will give a high-level overview of RFCs, select BoP components including a catalytic recombiner and gas drying equipment, and the current testing that is being done on the RFC project at NASA GRC.
Jessica Cashman↗
SISGR: Chemomechanics of Far-From-Equilibrium Interfaces (COFFEI)
Portable, reliable, and deployable devices for energy storage and conversion require fundamental changes in design of solid-state composites comprising ceramics and metals. These materials comprise the electrodes and electrolytes of next-generation solid-oxide fuel cells and all solid-state batteries, forming solid-state functional composites. The advent of solid-state batteries – which replace liquid electrolytes with solid electrolytes capable of lithium ion transport for reliable energy storage in portable batteries – and the increased demand space for all solid-state fuel cells capable of oxygen reduction at intermediate temperatures remain important challenges for improved material stability and decreased system cost. However, little is understood about three fundamental facets of materials that enable such solid-state energy applications. First, how do such materials deform, fracture, or delaminate under operando conditions? Second, how does such mechanical deformation limit or facilitate electronic and ionic transport within and across such material interfaces? Third, how we can predictably design interface-rich composites to engineer both structural and electrochemical stability? This COFFEI Group comprised expertise from Materials Science & Engineering and Nuclear Science & Engineering to integrate unique in situ experiments, simulations, and fabricated interfaces that address these fundamental questions in solid-state interfaces of nanoscale composites that will guide solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric materials that enable such applications. In particular, we built on COFFEI’s understanding of chemomechanical coupling among defect concentrations, ionic transport, electron transport, and stored elastic energy that is particularly acute in the far-from-equilibrium conditions typical of energy device applications. By tailoring our focus to solid-state interfaces, we addressed these important issues by (a) developing and applying advanced in situ and ex situ characterization tools to characterize model materials and interfaces synthesized with molecular-level control, under both laboratory-controlled and extreme environments representative of energy device operation; and (b) employing computational modeling and simulation frameworks to predict transport mechanisms, reactivity and stability of these model materials and interfaces under significant chemical strains typical of energy device operation. Recent progress provided insights to additional materials systems and electrochemomechanical fatigue and fracture that were not fully envisioned when the program was initiated. Specifically, in the final three years of COFFEI we pursued two integrated thrusts, with complementary focus. Thrust I focused on failure-resistant electrochemomechanical composites, while Thrust II focused on strain-modulated conductivity and reactivity across interfaces. In contrast to our initial COFFEI focus, these thrusts concentrated wholly on solid-state material interfacial interactions and included greater integration of multiscale visualization including in situ electron microscopy of strained structures/interactions and mesoscale simulations. Successful development of functionally superior and long-lived battery and fuel cell systems and stress adaptable oxides requires a deeper, fundamental understanding of the coupling among the historically important subfields of solid-state electrochemistry, transport kinetics, and mechanical deformation for nonstoichiometric metal oxide electrodes. In this program, the understanding and the application of chemomechanical coupling of defect concentrations, ionic transport, electro-catalytic activity and stored elastic energy, particularly acute in the far-from-equilibrium conditions typical of energy device applications, are being refined and implications for device operation clarified, including for miniaturized solid-state batteries and fuel cells.
36 MATERIALS SCIENCE↗
Channeling Engineering of Hydroxide Ion Exchange Polymers and Reinforced Membranes
In this project, a team of researchers from Rensselaer Polytechnic Institute developed high performance alkaline conductors which can improve efficiency and lower cost of energy storage and conversion technology. The Rensselaer Polytechnic Institute team has developed a highly ion conductive, chemically stable, and mechanically durable alkaline membrane materials. Such membranes will serve as a critical component in electrochemical devices when energy was generated from renewable sources (e.g., sun and wind) or hydrogen fuel. The use of alkaline membrane in electrochemical reactions allows to replace expensive platinum catalyst to less expensive, earth abundant metals as catalysts, offering huge economic advantages in renewable energy technology.
08 HYDROGEN↗
Cyclic Olefin Copolymer based Alkaline Exchange Polymers and Reinforced Membranes
In this project, a team of researchers from Rensselaer Polytechnic Institute developed high performance, low-cost alkaline conductors which can improve efficiency and lower cost of energy storage and conversion technology. The Rensselaer Polytechnic Institute team has developed a highly ion conductive, chemically stable, and mechanically durable alkaline membrane materials. Such membranes will serve as a critical component in electrochemical devices when energy is generated from renewable sources (e.g., sun and wind) or hydrogen fuel. The use of alkaline membrane in electrochemical reactions allows us to replace expensive platinum catalysts with less expensive, earth abundant metals as catalysts, offering huge economic advantages in renewable energy technology.
30 DIRECT ENERGY CONVERSION↗
The effect of nanoparticle size on calendar and cycle lifetimes of silicon anode lithium-ion batteries
Silicon anodes offer high energy density but face challenges like volume expansion and reactivity. This study shows ultra-small nanoparticles (∼6 nm) improve cycle life without reducing calendar life, as dense electrodes limit exposed surface area.
25 ENERGY STORAGE↗
Oxygen evolution electrocatalysis using mixed metal oxides under acidic conditions: Challenges and opportunities
Shaping the energy landscape through development of more efficient electrochemical energy conversion and storage devices requires significant advancements in the catalysis of key electrochemical processes involving oxygen. This is especially the case for the oxygen evolution reaction (OER), which is largely challenged by the cost-ineffectiveness of the best performing electrocatalysts (i.e., Ru, Ir), along with their limited stability under acidic conditions. This presents a roadblock in the development of robust acid-based polymer exchange membrane electrochemical systems, currently the most advanced technologies for electrochemical energy conversion. Approaches such as dilution of Ru/Ir into flexible mixed metal oxide frameworks have been used as alternative strategies in designing robust OER electrocatalysts. Herein, we discuss the state of research in this area and detail the effect of the composition and structure of mixed metal oxides on their acidic OER activity and stability. Future directions for developing mixed metal oxide electrocatalysts suitable for acidic electrochemical environments are devised.
36 MATERIALS SCIENCE↗
2023 Roadmap on molecular modelling of electrochemical energy materials
New materials for electrochemical energy storage and conversion are the key to the electrification and sustainable development of our modern societies. Molecular modelling based on the principles of quantum mechanics and statistical mechanics as well as empowered by machine learning techniques can help us to understand, control and design electrochemical energy materials at atomistic precision. Therefore, this roadmap, which is a collection of authoritative opinions, serves as a gateway for both the experts and the beginners to have a quick overview of the current status and corresponding challenges in molecular modelling of electrochemical energy materials for batteries, supercapacitors, CO 2 reduction reaction, and fuel cell applications.
25 ENERGY STORAGE↗
Mono-/Bimetallic Doped and Heterostructure Engineering for Electrochemical Energy Applications
Designing efficient materials is crucial to meeting specific requirements in various electrochemical energy applications. Mono-/bimetallic doped and heterostructure engineering have attracted considerable research interest due to their unique functionalities and potential for electrochemical energy conversion and storage. However, addressing material imperfections such as low conductivity and poor active sites requires a strategic approach to design. This review explores the latest advancements in materials modified by mono-/bimetallic doped and heterojunction strategies for electrochemical energy applications. It can be subdivided into three key points: (i) the regulatory mechanisms of metal doping and heterostructure engineering for materials; (ii) the preparation methods of materials with various engineering strategies; and (iii) the synergistic effects of two engineering approaches, further highlighting their applications in supercapacitors, alkaline ion batteries, and electrocatalysis. Finally, the review concludes with perspectives and recommendations for further research to advance these technologies.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Tunable Multivariate Metal–Organic Framework as a Platform for Designing Photocatalysts
Catalysts for photochemical reactions underlie many foundations in our lives, from natural light harvesting to modern energy storage and conversion, including processes such as water photolysis by TiO 2 . Recently, metal–organic frameworks (MOFs) have attracted large interest within the chemical research community, as their structural variety and tunability yield advantages in designing photocatalysts to address energy and environmental challenges. Here, we report a series of novel multivariate metal–organic frameworks (MTV-MOFs), denoted as MTV-MIL-100. They are constructed by linking aromatic carboxylates and AB 2 OX 3 bimetallic clusters, which have ordered atomic arrangements. Synthesized through a solvent-assisted approach, these ordered and multivariate metal clusters offer an opportunity to enhance and fine-tune the electronic structures of the crystalline materials. Moreover, mass transport is improved by taking advantage of the high porosity of the MOF structure. Combining these key advantages, MTV-MIL-100(Ti,Co) exhibits a high photoactivity with a turnover frequency of 113.7 mol H2 gcat. –1 min –1 , a quantum efficiency of 4.25%, and a space time yield of 4.96 × 10 –5 in the photocatalytic hydrolysis of ammonia borane. Bridging the fields of perovskites and MOFs, this work provides a novel platform for the design of highly active photocatalysts.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Challenges and strategies for probing the composite interface of PEM electrolyzers and fuel cells using operando AP-XPS
Left: cross-section schematic of a membrane electrode assembly, the working electrode changing state with applied potential. Center: the operando cell design that enables snapshot data acquisition during trajectory movement. Right: resulting spectra. Understanding the surface chemistry of electrocatalyst systems under operando conditions is central to revealing the electrocatalytic cell's working mechanisms. Determination of these catalytic processes on a molecular scale and the involved components is fundamental to streamlining material design for energy conversion and storage applications. X-ray photoelectron spectroscopy (XPS) is an established technique used to study the chemical and electronic states of materials. While the surface sensitivity of XPS is typically high, use of tender X-ray energies and technical advancements have allowed for the direct probing of solid–vapor and solid–liquid interfaces. However, protocols and documentation of experimental considerations for operando XPS probing of working electrolyzers and fuel cells remain scarce. Herein, we report an approach for the study of working polymer electrolyte membrane (PEM) electrolysis cells using ambient pressure X-ray photoelectron spectroscopy (AP-XPS). This approach directly probes the composite electrode surface on the membrane electrode assembly (MEA) in 100% relative humidity to establish a meaningful liquid layer for electrocatalysis. We carry out a systematic investigation from the cell constituent components to a fully assembled working operando electrolytic system and establish a method for AP-XPS study of the complex composite MEA, providing recommendations for data acquisition and component analysis.
Hamlyn, Rebecca↗
A Novel Laser 3D Printing Method for the Advanced Manufacturing of Protonic Ceramics
Protonic ceramics (PCs) with high proton conductivity at intermediate temperatures (300–600 °C) have attracted many applications in energy conversion and storage devices such as PC fuel/electrolysis cells, PC membrane reactors, hydrogen pump, hydrogen or water-permeable membranes, and gas sensors. One of the essential steps for fulfilling the practical utilization of these intermediate-temperature PC energy devices is the successful development of advanced manufacturing methods for cost-effectively and rapidly fabricating them with high energy density and efficiency in a customized demand. In this work, we developed a new laser 3D printing (L3DP) technique by integrating digital microextrusion-based 3D printing and precise and rapid laser processing (sintering, drying, cutting, and polishing), which showed the capability of manufacturing PCs with desired complex geometries, crystal structures, and microstructures. The L3DP method allowed the fabrication of PC parts such as pellets, cylinders, cones, films, straight/lobed tubes with sealed endings, microchannel membranes, and half cells for assembling PC energy devices. The preliminary measurement of the L3DP electrolyte film showed a high proton conductivity of ≈7 × 10−3 S/cm. This L3DP technique not only demonstrated the potential to bring the PCs into practical use but also made it possible for the rapid direct digital manufacturing of ceramic-based devices.
08 HYDROGEN↗
Advanced Manufacturing of Intermediate-Temperature Protonic Ceramic Electrochemical Cells
Proton conducting oxide (i.e., protonic ceramic) has been thought of as an ideal solid electrolyte for energy conversion and storage applications since Iwahara et al. reported the perovskite-type protonic ceramics represented by doped barium/strontium cerates and zirconates in the 1980s. Here, proton, as the charge carrier in protonic ceramics, possesses a much lower transport activation energy than oxide-ion, which has rendered protonic ceramics for extensive intermediate-temperature (IT, 400-700°C) electrochemical devices such as protonic ceramic fuel cells (PCFCs), reversible protonic ceramic fuel cells, and protonic ceramic membrane reactors.
08 HYDROGEN↗
Solar thermal conversion
A brief review of the fundamentals of the conversion of solar energy into mechanical work (or electricity via generators) is given. Both past and present work on several conversion concepts are discussed. Solar collectors, storage systems, energy transport, and various types of engines are examined. Ongoing work on novel concepts of collectors, energy storage and thermal energy conversion are outlined and projections for the future are described. Energy costs for various options are predicted and margins and limitations are discussed.
Selcuk, M. K.↗