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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Spectroscopic signature of negative electronic compressibility from the Ti core-level of titanium carbonitride MXene

Two-dimensional transition metal carbides, carbonitrides, and nitrides called MXenes exhibit high metallic conductivity, ion intercalation capability and reversible redox activity, prompting their applications in energy storage and conversion, electromagnetic interference (EMI) shielding, and electronics, among many other fields. It has been shown that replacement of about 50% of carbon atoms in the most popular MXene family member, titanium carbide (Ti 3 C 2 T x ), by nitrogen atoms, forming titanium carbonitride (Ti 3 CNT x ), leads to drastically different properties, such as very high negative charge in solution and extreme EMI shielding effectiveness, exceeding all known materials, even metals at comparable thicknesses. Here, by using ultraviolet photoemission spectroscopy (UPS), the electronic structures of Ti 3 CNT x and Ti 3 C 2 T x are systematically investigated and compared as a function of charge carrier density. We observe that, in contrast to Ti 3 C 2 T x , the Ti 3p core-level of Ti 3 CNT x exhibits a counterintuitive shift to a lower binding energy of up to approximately 250 meV upon increasing the electron density, which is a spectroscopic signature of negative electronic compressibility (NEC). These experimentally measured chemical potential shifts are well-captured by the density functional theory (DFT) calculation. The DFT results also further suggest that the hybridization of titanium-nitrogen bonding in Ti 3 CNT x helps promoting the available states of Ti atoms for receiving more electron above the Fermi level and leads to the observed NEC. Furthermore, our findings explain the differences in electronic properties between the two very important and widely studied MXenes and also suggest a new strategy to apply the NEC effect of Ti 3 CNT x in energy and charge storage applications.

2D materials↗
DOE OSTI2020

Engineering efficient bifunctional electrocatalysts for rechargeable zinc–air batteries by confining Fe–Co–Ni nanoalloys in nitrogen-doped carbon nanotube@nanosheet frameworks

Developing precious-metal-free bifunctional oxygen reduction and evolution reaction (ORR/OER) electrocatalysts is of great significance for several key energy conversion and storage systems, yet remains a formidable challenge. In this work, we systematically designed Fe–Co–Ni trimetallic nanoalloys encapsulated in nitrogen-doped carbon nanotube@nanosheet frameworks (FeCoNi-NC) for application as effective bifunctional ORR/OER electrocatalysts. The rational structural design of FeCoNi-NC provides hierarchical porosity coupled with greatly increased effective electrochemical specific area for exposing abundant active sites and enhanced mass-transfer capability toward the ORR/OER. Experimental observations and theoretical calculations confirmed that Fe–Co–Ni nanoalloys interacting with pyridinic nitrogen-rich carbon synergistically optimized the adsorption/desorption free energies of oxygen intermediates, thus significantly enhancing the intrinsic ORR/OER activity. Consequently, FeCoNi-NC exhibits remarkable bifunctionality for the ORR (half-wave potential of 0.89 V) and OER (1.54 V at 10 mA cm –2 ) with ΔE = 0.65 V, and even outperforms Pt/C–RuO 2 benchmarks. Moreover, the corresponding zinc–air battery shows large power density (315.2 mW cm –2 ), high capacity (803.78 mA h g –1 at 100 mA cm –2 ) and excellent cycling durability (over 100 hours at 50 mA cm –2 ), further testifying its practical applications. This work demonstrates an effective pathway to highly active non-precious-metal bifunctional catalysts toward sustainable energy technologies.

25 ENERGY STORAGE↗
DOE OSTI2020

Hierarchical and scalable integration of nanostructures for energy and environmental applications: a review of processing, devices, and economic analyses

Hierarchical nanostructure, an engineered nanostructure with a higher assembly-level of constituents by low dimensional nano-building blocks, has received extensive attentions in the latest advancements in nanomaterial science and nanotechnology development. The ordered hierarchical nanostructures could offer merits such as more active sites, synergistic properties owing to their geometric complexity and building blocks variation, as well as the resultant multi-functional capabilities. In this review, we specifically focus on the integration approaches that may be feasible for large-scale production and manufacturing of engineered nanomaterials for various industrial applications, and the design criteria of hierarchical nanostructures targeted at various sustainable energy and environmental applications. In addition to chemical synthesis and integration methods, the development and application of hierarchical nanostructures are surveyed in energy conversion, generation, storage, utilization, and sensing devices. Meanwhile, a much-needed survey is also touched upon the techno-economic analyses of engineered nanomaterials, proposing the need of establishing various standard protocols on various factors and parameters that could be envisaged as a guide toward the viable transition to the practices in the future nano-industries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Design of robust and versatile hydrocarbon-based single-ion-conducting polymer electrolytes

Hydrocarbon-based polymers offer several advantages, including lower environmental impacts, cost effectiveness, and the ability to finely tune properties. Here, we have developed trifluoromethanesulfonimide (TFSI)-functionalized poly(norbornene) (PNB) polymers utilizing a specifically designed oxa-Michael addition of a vinyl TFSI anion to an alcohol. Our results reveal that PNB-TFSI derivatives exhibit superior thermal stability and mechanical robustness compared with Nafion. The optimized PNB-TFSI-H-48 polymer (IEC 1.86 mmol/g) exhibits equivalent performance to Nafion as an anode ionomer in a proton exchange membrane fuel cell. Exchanging the counter ion to Li + enables PNB-TFSI to be used for Li-ion battery applications. Propylene carbonate plasticized PNB-TFSI derivatives achieve an Li-ion conductivity of over 10 −5 S/cm at 30°C. This Li polymer electrolyte exhibits excellent electrochemical stability (5 V vs. Li + /Li) and good cycling in a Li symmetric cell. These results highlight the potential and rational design of PNB-TFSI polymers for next-generation energy storage and conversion technologies.

08 HYDROGEN↗
DOE OSTI2024

Assessing Nonlinear Polarization in Electrochemical Cells using AC Impedance Spectroscopy

AC impedance spectroscopy is widely used to evaluate performance limitations in energy storage and conversion devices (e.g., batteries, supercapacitors, and fuel cells). This work shows that integrating the resistive elements in an equivalent circuit as functions of steady-state current enables one to recover overpotentials associated with different processes (e.g., ion migration, charge transfer, and diffusion) in nonlinear electrochemical power supplies. Closed form expressions for diffusion overpotentials are derived using this method for transmissive and reflective boundary conditions and three electrode symmetries (planar, cylindrical, and spherical). Discussion is also extended to macroscopically homogenous porous electrodes which are relevant for most real-world devices. Overall, the approach described herein is a powerful tool to identify rate-limiting steps and guide material/component design.

25 ENERGY STORAGE↗
DOE OSTI2023

The strain-induced transitions of the piezoelectric, pyroelectric, and electrocaloric properties of the CuInP 2 S 6 films

Low-dimensional ferroelectrics, ferrielectrics, and antiferroelectrics are of urgent scientific interest due to their unusual polar, piezoelectric, electrocaloric, and pyroelectric properties. The strain engineering and strain control of the ferroelectric properties of layered two-dimensional van der Waals materials, such as CuInP 2 (S,Se) 6 monolayers, thin films, and nanoflakes, are of fundamental interest and especially promising for their advanced applications in nanoscale nonvolatile memories, energy conversion and storage, nano-coolers, and sensors. Here, we study the polar, piezoelectric, electrocaloric, and pyroelectric properties of thin strained films of a ferrielectric CuInP 2 S 6 covered by semiconducting electrodes and reveal an unusually strong effect of a mismatch strain on these properties. In particular, the sign of the mismatch strain and its magnitude determine the complicated behavior of piezoelectric, electrocaloric, and pyroelectric responses. The strain effect on these properties is opposite, i.e., “anomalous,” in comparison with many other ferroelectric films, for which the out-of-plane remanent polarization, piezoelectric, electrocaloric, and pyroelectric responses increase strongly for tensile strains and decrease or vanish for compressive strains.

antiferroelectricity↗
DOE OSTI2024

Multi-scale physics of bipolar membranes in electrochemical processes

Bipolar membranes (BPMs) enable control of ion concentrations and fluxes in electrochemical cells suitable for a wide range of applications. Here, in this work, we present the multi-scale physics of BPMs in an electrochemical engineering context and articulate design principles to drive the development of advanced BPMs. The chemistry, structure, and physics of BPMs are illustrated and related to the thermodynamics, transport phenomena, and chemical kinetics that dictate ion and species fluxes and selectivity. These interactions give rise to emergent structure–property–performance relationships that yield design criteria for BPMs that achieve high permselectivity, durability, and voltaic efficiency. The resulting performance trade-offs for BPMs are presented in the context of emerging applications in energy conversion or storage, and environmental remediation. By connecting the fundamental physical phenomena in BPMs to device-level performance and engineering, we aim to facilitate the development of next-generation BPMs for sustainable electrochemical processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Roadmap on advanced and / real-time characterisation of solid state materials and devices for energy applications

A strong societal and political drive is motivating the development and optimization of novel energy conversion and storage systems for decarbonization. The successful implementation of solid state devices such as fuel cells and secondary batteries depends, however, on achieving ambitious targets in terms of performance, reliability and cost competitiveness. Research and technology are addressing these needs through a holistic approach including exploration of new materials and nanoarchitectures, as well as system engineering. These significant efforts require the support of appropriate characterization tools capable of assessing nanometer-scale phenomena such as concentration profiles of ionic and electronic charges, local chemical compositions and their evolution over time across interfaces. This roadmap provides an overview of selected advanced characterization techniques for energy materials and devices. Specific focus is put on in situ/operando methods for probing electrochemical phenomena in real-time under realistic working conditions. Experts in the field provide an extensive review of the current state of the art in 2025 and the current and future challenges for the characterization of local chemistry and kinetics in the bulk of the material, in nanoarchitectures (e.g. thin films) and at the interfaces (e.g. grain boundaries, phase contacts, solid/liquid and solid/gas interfaces) . The aim is to provide a detailed guide to the techniques, describing opportunities and bottlenecks for their practical deployment and examples of successful applications.

25 ENERGY STORAGE↗
DOE OSTI2020

In situ electrochemical scanning/transmission electron microscopy of electrode–electrolyte interfaces

Insights into the dynamics of electrochemical processes are critically needed to improve our fundamental understanding of electron, charge, and mass transfer mechanisms and reaction kinetics that influence a broad range of applications, from the functionality of electrical energy-storage and conversion devices (e.g., batteries, fuel cells, and supercapacitors), to materials degradation issues (e.g., corrosion and oxidation), and materials synthesis (e.g., electrodeposition). To unravel these processes, in situ electrochemical scanning/transmission electron microscopy (ec-S/TEM) was developed to permit detailed site-specific characterization of evolving electrochemical processes that occur at electrode–electrolyte interfaces in their native electrolyte environment, in real time and at high-spatial resolution. This approach utilizes “closed-form” microfabricated electrochemical cells that couple the capability for quantitative electrochemical measurements with high spatial and temporal resolution imaging, spectroscopy, and diffraction. Here, we review the state-of-the-art instrumentation for in situ ec-S/TEM and how this approach has resulted in new observations of electrochemical processes.

25 ENERGY STORAGE↗
DOE OSTI2021

Electrodeposition of ligand-free copper nanoparticles from aqueous nanodroplets

Copper nanoparticles have emerged as promising electrocatalysts for energy storage and conversion. Generally, homogenous nanoparticle synthesis requires a stabilizing ligand, which may influence the electrocatalysis. Ligands can be avoided by direct nanoparticle electrodeposition. Here, we extend nanodroplet-mediated electrodeposition to the electrodeposition of copper nanoparticles from aqueous nanodroplets suspended in 0.1 M tetrabutylammonium hexafluorophosphate ([TBA][PF 6 ]) and 1,2-dichloroethane. Stochastic electrochemistry on microelectrodes was used to elucidate nanoparticle growth kinetics for various solution conditions and substrate materials. A study on the effect of surfactants on nanoparticle morphology and growth kinetics demonstrated the surfactant's role as an avenue for morphological control. Nanoparticle morphology was studied by Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). Energy-dispersive X-ray Spectroscopy (EDX) confirmed the presence of copper nanoparticles. TEM and Selected Area Electron Diffraction (SAED) confirmed nanoparticle size, morphology, and polycrystallinity. We demonstrate tunable nanoparticle size using cyclic voltammetry on single aqueous nanodroplets by altering the voltammetric sweeping potentials of copper electroreduction. Finite element simulations validate the voltammetric response and ability to control the nanoparticle size with nanometer resolution during a voltammetric sweep. These results inform the electrodeposition of copper nanoparticles from aqueous nanodroplets for important applications, such as the conversion of CO 2 to hydrocarbon fuels.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Accuracy of DFT computed oxygen-vacancy formation energies and high-throughput search of solar thermochemical water-splitting compounds

The enthalpy change involved in metal oxide reduction is a key quantity in various processes related to energy conversion and storage, and is of particular interest for computational prediction. Often this prediction involves the simulation of a high temperature reduction process with a 0K methodology like density functional theory (DFT), and it is not infrequent for the high temperature and 0K stable crystal structures to differ. This introduces a conundrum with regards to the choice of crystal structure to utilize in the computation, with approaches in the literature varying and experimental validation remaining scarce. In this work we address both the crystal structure conundrum and the experimental validation, and then apply the insights we gain to guide a high-throughput search for new materials for solar thermochemical water-splitting applications. By computing the DFT+U oxygen vacancy formation energy (ΔE vf ) of a selection of ABO 3 compounds and comparing different crystal structures for each composition, we highlight the issues that arise when the structure utilized in the computation is dynamically unstable at 0K, namely the presence of an artificial lowering of ΔE vf , and the lack of convergence of ΔE vf with cell size. We solve these limitations by identifying and employing a suitable surrogate dynamically stable structure. We then validate the predictive power of our calculations against appositely generated experimental measurements of reduction enthalpy for a series of Hubbard U values, finding an accuracy ranging between 0.2-0.6 eV/O. In light of such conclusions, we revise and expand a previous a high-throughput DFT study on ABO 3 perovskite oxides. As a result, we provide a list of candidate STCH materials, highlight trends with redox-active cation and structural distortion, and identify Mn 4+ , Mn 3+ and Co 3+ as the most promising redox-active cations.

08 HYDROGEN↗
DOE OSTI2022

The impacts of charge transfer, localization, and metallicity on hydrogen retention and transport capacity

Solid state hydrides such as early transition metal hydrides are of inestimable importance for the future of hydrogen energy and are actively being investigated for energy conversion and storage applications such as fuel cells, solid-state batteries and neutron moderators. The retention and transport behavior of hydrogen in these hydrides has a huge role on the extended performance of components. While early transition-metal-based compounds exhibit many peculiar properties due to their unique correlated electronic signatures arising from -orbital electrons, the fundamental chemistry and transport behavior of hydrogen in such hydrides is not well understood. In the present work, using density functional theory, a highly intricate bonding feature is revealed through the theoretical investigation of the electronic structure of early transition metal hydrides YH 2 and ZrH 2 . In particular, a pronounced charge transfer from the transition element to H, results in localized electron densities at deep energy levels. The interplay between intrinsic charge transfer, charge localization, and metallicity in YH 2 and ZrH 2 leads to strong chemical bonding between metal and hydrogen atoms and large energy barriers for the migration of hydrogen vacancies. Specifically, hydrogen vacancies are found to be stable in the neutral state due to electron screening effects, accompanied by substantially high migration barriers between 0.8–1.2 eV along different crystallographic directions. In contrast, recent literature shows the migration barrier for charged H vacancies in insulating s-block metal hydrides lie between 0.1–0.4 eV, which is suitable for fast conduction applications. This pivotal electron structure difference exploited between early transition metal hydrides and alkali/alkaline earth metal hydrides determines extended hydrogen retention in these early transition metal hydrides. Finally, this work explains fundamental differences between the electronic structure of s-block and d-block metal hydrides, and its impact on the mobility of hydrogen vacancies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

LOCOMOTIVES - Comprehensive Impact and Cost Assessment Framework of Carbon Lowering Approaches for the US Rail Freight System

The goal of this project is to develop a tool to aid railroads and other stakeholders assess and approach the decarbonization of freight rail operations by identifying new, viable low-carbon energy storage and conversion systems for future locomotive systems and how they should be deployed on the existing US freight rail network. In the first quarter, the project focused on collecting data, establishing a simulation workflow, and engaging industry through the creation of the Industry Advisory Board (IAB). In the second quarter, the project focused on selecting fuel pathways and powertrain technologies, setting performance targets, conducting a techno-economic analyses, and developing the simulation framework that would serve as the backbone of the future toolhead. The third quarter involved developing an industry-oriented interactive dashboard powered by a five-step sequential framework, as well as holding industry advisory board meetings as per the initial technology-to-market plan. In the remaining project quarters, the NUFRIEND dashboard were fine-tuned with the help of IAB member feedback and in-depth scenario analyses were conducted to support the techno-economic analysis of energy sources. Additionally, dashboard documentation, project insights, and open-source code on GitHub were prepared and released. Throughout the project, the team completed testing and analysis of all model components, integrated all initial test scenarios, and conducted stakeholder engagement. Lower-carbon drop-in fuels can be deployed as admixtures and are considered uniform across the network at a desired penetration rate, while hydrogen and battery-electric technology deployment poses a more complex problem as they require significant investments to be made in the siting of refueling/charging facilities and the replacement of locomotive fleets. Thus, strategies for locating and sizing refueling/charging facilities on a railroad’s network to meet their energy demands were developed to inform deployment decisions. To address this challenge, the Northwestern University Freight Rail Infrastructure & Energy Network Decarbonization (NUFRIEND) framework presents a five-step sequential framework to select O-D paths, locate facilities, reroute flows, size facilities, and evaluate the deployment for alternative energy sources that require locomotive powertrains to be converted and new refueling infrastructure to be deployed. The NUFRIEND Framework is an industry-oriented tool for simulating the deployment of new energy technologies across the US freight rail network. The framework provides a comprehensive network-level optimization and scenario simulation tool for decarbonizing the freight rail sector, addressing the uncertainties surrounding technological developments by supporting sensitivity analyses for different operational and technological parameters through a transparent and flexible input module. It offers practical alternatives to diesel locomotives and can be applied for any railroad considering the specific network structure and freight demand, outputting evaluation metrics for the associated emissions and costs relative to diesel operations. A number of relevant simulation scenarios were run and analyzed for key insights on the value of different alternative technologies for freight rail decarbonization. The project developments and findings have been presented at numerous conferences and events.

08 HYDROGEN↗
DOE OSTI2022

In situ ion irradiation of amorphous TiO 2 nanotubes

Understanding of structural and morphological evolution in nanomaterials is critical in tailoring their functionality for applications such as energy conversion and storage. Here, we examine irradiation effects on the morphology and structure of amorphous TiO 2 nanotubes in comparison with their crystalline counterpart, anatase TiO 2 nanotubes, using high-resolution transmission electron microscopy (TEM), in situ ion irradiation TEM, and molecular dynamics (MD) simulations. Anatase TiO 2 nanotubes exhibit morphological and structural stability under irradiation due to their high concentration of grain boundaries and surfaces as defect sinks. On the other hand, amorphous TiO 2 nanotubes undergo irradiation-induced crystallization, with some tubes remaining only partially crystallized. The partially crystalline tubes bend due to internal stresses associated with densification during crystallization as suggested by MD calculations. Furthermore, these results present a novel irradiation-based pathway for potentially tuning structure and morphology of energy storage materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unraveling the pathway towards superionic transport in polymer electrolytes

Ionic transport in polymers is critical for Li-ion batteries, fuel cells, flow batteries and many other energy storage and conversion technologies. A significant enhancement of ion conductivity in polymers may be achieved through an increase in the polarity of side chains and their self-organization into specific morphologies, which can potentially act as percolated ionic structures. However, higher polarity increases attractive interactions within a polymer matrix and slows down its segmental dynamics, which conversely hinders ionic transport. To overcome this tradeoff, we designed the functionalization of a Li salt-doped polymer matrix by tailored amounts of zwitterionic (ZI) groups. Our results suggest the emergence of a self-assembled percolation conductivity regime above a specific ZI concentration, in which ion hopping decouples from segmental dynamics by up to ten orders of magnitude. Consequently, in the highly concentrated ZI regime, our polymeric materials exhibit in their glassy state energy barriers for ion hopping similar to, or even smaller than, those reported for superionic ceramics. Our study also reveals that ion dynamics in the poly(zwitterion) with all monomers carrying ZI groups is significantly faster than that of a monomeric ZI compound, although the latter has much faster structural relaxation. Furthermore, this result highlights the crucial role played by the local morphology on the ion transport of polymer electrolytes and opens a new pathway for the design of superionic polymers, significantly expanding the current limited portfolio of solid-state electrolytes for energy applications.

Ion conductivity↗
DOE OSTI2024

Ad-Mat: Adaptations of Mature Manufacturing Strategies for Accelerated Redox Flow Battery Deployment

The concept of the Ad-Mat approach is to leverage existing adjacent markets across a broad scope of technologies in order to reduce the manufacturing learning curve and ultimately accelerate redox flow battery (RFB) deployment at scale. Lithium-ion batteries (LIBs) are currently the dominant energy storage technology, and they came to technological maturity under unique market conditions when there was no meaningful competition in the consumer electronic and electric vehicle (EV) space. Today, alternative chemistries that may be technologically better-suited for long-duration storage applications are experiencing a high barrier to entry. This is in large part due to the substantial bias towards the scaled-up production and supply chain that now exists for LIBs. In the case of RFBs in particular, numerous analyses have suggested that RFBs should theoretically have a much lower system cost than LIBs - however, this relies on a mature and competitive manufacturing landscape, which has been extremely challenging to achieve for both flow batteries and other LIB competitors. At the moment, LIB alternatives tend to have isolated small-scale manufacturing pathways, which preclude the economies of scale that would be required to compete with the mature LIB industry. In the present state of the industry, niche manufacturing tools and approaches have evolved to support each alternative technology, such that there is substantial replication and duplication in effort. Continuing to pursue a strategy of isolated manufacturing processes/approaches for each LIB-alternative may never allow for at-scale deployment. In order for RFBs to meaningfully compete with LIBs in the realm of LDES, a new disruptive approach based on cross-industry learning and coordination is needed - and this is exactly what our Ad-Mat concept aims to tackle. In this re-envisioned manufacturing landscape, tools and processes from mature industries can be adapted and deployed across the range of alternative energy storage technologies. Adapting tools, equipment, processes, and industrial learning from mature industries to meet the technological requirements of RFBs would open new markets for existing OEMs in adjacent industries, would prevent unnecessary duplication and re-development, would improve efficiency across the manufacturing chain, and would ultimately support reduced costs and accelerated deployment of RFBs at scale.

adaptive manufacturing↗
NASA NTRS2018

Overview of Small Spacecraft Technology Activities at the NASA Glenn Research Center

The NASA Glenn Research Center (GRC) in Cleveland, Ohio designs and develops innovative technologies to advance NASA's missions in aeronautics and space exploration. The center's expertise includes that in power, energy storage, and conversion; in-space chemical and electric propulsion; communications; and instrumentation technologies. GRC is currently managing and/or developing a number of these technologies for Small Spacecraft applications. Small spacecraft propulsion efforts include efforts with Tethers Unlimited, Inc. (TUI) and Busek. Power systems technology efforts include the Advanced Electrical Bus (ALBus) CubeSat inhouse development as well as efforts with Rochester Institute of Technology (RIT), the Kennedy Space Center & the University Miami. In the area of communications, NASA-GRC continues to explore the potential capabilities and advantages of using Ka-band for LEO (Low Earth Orbit) spacecraft communications with both NASA and commercially owned GEO (Geosynchrous Earth Orbit) relays and direct-to-ground terminal networks. GRC has also proposed a number of small spacecraft instrumentation technology demonstration such as SPAGHETI (Solar Proton Anisotropy and Galactic cosmic ray High Energy Transport Instrument) and CFIDS (Compact Full-Field Ion Detector System).

Space Communications↗
DOE OSTI2024

Ion-specific phenomena limit energy recovery in forward-biased bipolar membranes

The ability for bipolar membranes (BPMs) to interconvert voltage and pH makes them attractive materials for use in energy conversion and storage. Reverse-biased BPMs, which use electrical voltage to dissociate water into acid and base, have become increasingly well studied. However, forward-biased BPMs (FB-BPMs), in which voltage is extracted from pH gradients through recombination, require further study. Here physics-based modeling elucidates how the complex coupling of transport and kinetics dictates the performance of FB-BPMs in electrochemical devices. Simulations reveal that the open-circuit potential of FB-BPMs is dictated by the balance of ion recombination and crossover, where recombination of buffering counter-ions attenuates the open-circuit potential. Counter-ion mass-transport limitations and uptake of ionic impurities limit achievable current densities by reducing the applied pH gradient or the available fixed-charge sites that mediate recombination. Further, the model highlights the importance of selective ion management in mitigating energy losses and provides insight into the rational material design of FB-BPMs for energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗