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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 19 records

Toward Long-Term Accurate and Continuous Monitoring of Nitrate in Wastewater Using Poly(tetrafluoroethylene) (PTFE)–Solid-State Ion-Selective Electrodes (S-ISEs)

Long-term accurate and continuous monitoring of nitrate (NO 3 – ) concentration in wastewater and groundwater is critical for determining treatment efficiency and tracking contaminant transport. Current nitrate monitoring technologies, including colorimetric, chromatographic, biometric, and electrochemical sensors, are not feasible for continuous monitoring. In this work, we addressed this challenge by modifying NO 3 – solid-state ion-selective electrodes (S-ISEs) with poly(tetrafluoroethylene) (PTFE, (C 2 F 4 ) n ). The PTFE-loaded S-ISE membrane polymer matrix reduces water layer formation between the membrane and electrode/solid contact, while paradoxically, the even more hydrophobic PTFE-loaded S-ISE membrane prevents bacterial attachment despite the opposite approach of hydrophilic modifications in other antifouling sensor designs. Specifically, an optimal ratio of 5% PTFE in the S-ISE polymer matrix was determined by a series of characterization tests in real wastewater. Five percent of PTFE alleviated biofouling to the sensor surface by enhancing the negative charge (–4.5 to –45.8 mV) and lowering surface roughness (Ra: 0.56 ± 0.02 nm). It simultaneously mitigated water layer formation between the membrane and electrode by increasing hydrophobicity (contact angle: 104°) and membrane adhesion and thus minimized the reading (mV) drift in the baseline sensitivity (“data drifting”). Long-term accuracy and durability of 5% PTFE-loaded NO 3 – S-ISEs were well demonstrated in real wastewater over 20 days, an improvement over commercial sensor longevity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Printed Potentiometric Nitrate Sensors for Use in Soil

Plant-available nitrogen, often in the form of nitrate, is an essential nutrient for plant growth. However, excessive nitrate in the environment and watershed has harmful impacts on natural ecosystems and consequently human health. A distributed network of nitrate sensors could help to quantify and monitor nitrogen in agriculture and the environment. Here, we have developed fully printed potentiometric nitrate sensors and characterized their sensitivity and selectivity to nitrate. Each sensor comprises an ion-selective electrode and a reference electrode that are functionalized with polymeric membranes. The sensitivity of the printed ion-selective electrodes was characterized by measuring their potential with respect to a commercial silver/silver chloride reference electrode in varying concentrations of nitrate solutions. The sensitivity of the printed reference electrodes to nitrate was minimized with a membrane containing polyvinyl butyral (PVB), sodium chloride, and sodium nitrate. Selectivity studies with sulphate, chloride, phosphate, nitrite, ammonium, calcium, potassium, and magnesium showed that high concentrations of calcium can influence sensor behavior. The printed ion-selective and reference electrodes were combined to form a fully printed sensor with sensitivity of −48.0 ± 3.3 mV/dec between 0.62 and 6200 ppm nitrate in solution and −47 ± 4.1 mV/dec in peat soil.

Baumbauer, Carol L. (ORCID:0000000246747551)↗

Electrochemical testing of metals for petroleum wastewater monitoring

The purpose of this project was to determine the feasibility of ion-selective electrode (ISE) as compared to x-ray fluorescence (XRF) for determining the concentrations of metal ions in petroleum wastewater. ISEs for silver and cadmium were tested in a laboratory under increasingly realistic conditions, then deployed in the sewer wastewater monitoring complex to simulate a petroleum wastewater system. By verifying the ISE calibration after wastewater exposure and comparing its measurements to the XRF systems within the wastewater monitoring system, we determined that the ISE is more sensitive but less feasible for use in live wastewater monitoring due to fouling concerns.

Energy - Petroleum↗

Printed Potentiometric Ammonium Sensors for Agriculture Applications

Ammonium (NH 4 + ) concentration is critical to both nutrient availability and nitrogen (N) loss in soil ecosystems but can be highly variable across spatial and temporal scales. For this reason, effectively informing agricultural practices such as fertilizer management and understanding of mechanisms of soil N loss require sensor technologies to monitor ammonium concentrations in real time. Our work investigates the performance of fully printed ammonium ion-selective sensors used in diverse soil environments. Ammonium sensors consisting of a printed ammonium ion-selective electrode and a printed Ag/AgCl reference were fabricated and characterized in aqueous solutions and three different soil types (sand, peat, and clay) under the range of ion concentrations likely to be present in soil (0.01–100 mM). The response of ammonium sensors was further evaluated under variable gravimetric moisture content in the soil to reflect their reliability under field conditions. Ammonium sensors demonstrated a sensitivity of 53.6 ± 5.1 mV/decade when tested in aqueous solution, and a sensitivity of 55.7 ± 11 mV/dec, 57.5 ± 4.1 mV/dec, and 43.7 ± 4 mV/dec was measured in sand, clay, and peat soils, respectively.

60 APPLIED LIFE SCIENCES↗

Fully‐Printed Ion Sensor Arrays for Measuring Agricultural Nitrogen and Potassium Concentrations Using Nernstian and AI Models

Abstract The chemical composition of growing media is a key factor for plant growth, impacting agricultural yield and sustainability. However, there is a lack of affordable chemical sensors for ubiquitous nutrient ion monitoring in agricultural applications. This work investigates using fully printed ion‐sensor arrays to measure the concentrations of nitrate, ammonium, and potassium in mixed‐electrolyte media. Ion sensor arrays composed of nitrate, ammonium, and potassium ion‐selective electrodes and a printed silver‐silver chloride (Ag/AgCl) reference electrode are fabricated and characterized in aqueous solutions in a range of concentrations that encompass what is typical for agricultural growing media (0.01 m m –1 m ). The sensors are also tested in mixed‐electrolyte solutions of NaNO 3 , NH 4 Cl, and KCl of varying concentrations, and the recorded potentials are input into Nernstian and artificial neural network models to compare the prediction accuracy of the models against ground truth. The artificial neural network models demonstrated higher accuracy over the Nernstian model, and the model using only ion‐sensor inputs is 7.5% more accurate than the Nernstian model under the same conditions. By enabling more precise and efficient fertilizer application, these sensor arrays coupled to computational models can help increase crop yields, optimize resource use, and reduce environmental impact.

Goodrich, Payton [University of California Berkele↗

Surface water geochemistry along St. Louis River Estuary (Duluth/Superior, MN/WI)

This dataset is aimed at understanding changes in surface water chemistry associated with urbanization in the Great Lakes region. Surface water chemistry including cations, anions, organic and inorganic carbon, and nitrogen were collected from six locations along St. Louis River – a freshwater estuary entering Lake Superior (Duluth/Superior, MN/WI). The Duluth/Superior, MN/WI metropolitan area is the largest port on the United States side of Lake Superior. Samples were collected near different land uses every two weeks from late July 2023 to the onset of ice cover in November 2023. Water samples were analyzed using In-Situ AquaTroll 500 Multiparameter Sonde with Ammonium Ion Selective Electrode and Chlorophyll-a sensor (unfiltered), METTLER TOLEDO FiveEasy Plus FP20 and METTLER TOLEDO LE407 probe (unfiltered); HACH DR300 Pocket Colorimeter Iron FerroVer (filtered 0.22 μm in field); Shimadzu TOC-L Total Organic Carbon Analyzer with TNM-L Total Nitrogen Unit (filtered 0.22 μm in field); Agilent 8900 triple quadrupole ICP-MS (ICP-QQQ) (filtered 0.22 μm in field); and Dionex ICS-6000 HPIC System (filtered 0.22 μm in field).The data package is comprised of 5 files. dd.csv contains the description of columns in Geochemistry_LSNERR_water.csv and Sampling_sites.csv. flmd.csv contains descriptions of each file in the dataset. README.txt contains description of the dataset structure and file content. Geochemistry_LSNERR_water.csv contains geochemistry data for six sampling locations along the St. Louis River. Sampling_sites.csv contains latitude and longitude coordinates for each of the six sampling site locations along the St. Louis River.This data has not been previously published.

54 ENVIRONMENTAL SCIENCES↗

Selectivity of Electrochemical Ion Insertion into Manganese Dioxide Polymorphs

The ion insertion redox chemistry of manganese dioxide has diverse applications in energy storage, catalysis, and chemical separations. Unique properties derive from the assembly of Mn–O octahedra into polymorphic structures that can host protons and nonprotonic cations in interstitial sites. Despite many reports on individual ion-polymorph couples, much less is known about the selectivity of electrochemical ion insertion in MnO 2 . In this work, we use density functional theory to holistically compare the electrochemistry of A x MnO 2 (where A = H + , Li + , Na + , K + , Mg 2+ , Ca 2+ , Zn 2+ , Al 3+ ) in aqueous and nonaqueous electrolytes. We develop an efficient computational scheme demonstrating that Hubbard-U correction has a greater impact on calculating accurate redox energetics than choice of exchange-correlation functional. Using PBE+U, we find that for nonprotonic cations, ion selectivity depends on the oxygen coordination environments inside a polymorph. When H + is present, however, the driving force to form hydroxyl bonds is usually stronger. In aqueous electrolytes, only three ion-polymorph pairs are thermodynamically stable within water’s voltage stability window (Na + and K + in α-MnO 2 , and Li + in λ-MnO 2 ), with all other ion insertion being metastable. We find Al 3+ may insert into the δ, R, and λ polymorphs across the full 2-electron redox of MnO 2 at high voltage; however, electrolytes for multivalent ions must be designed to impede the formation of insoluble precipitates and facilitate cation desolvation. We also show that small ions coinsert with water in α-MnO 2 to achieve greater coordination by oxygen, while solvation energies and kinetic effects dictate water coinsertion in δ-MnO 2 . Finally, taken together, these findings explain reports of mixed ion insertion mechanisms in aqueous electrolytes and highlight promising design strategies for safe, high energy density electrochemical energy storage, desalination batteries, and electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Cation Selectivity in Capacitive Deionization: Elucidating the Role of Pore Size, Electrode Potential, and Ion Dehydration

Capacitive deionization (CDI) is a promising water desalination technology that is applicable to the treatment of low-salinity brackish waters and the selective removal of ionic contaminants. In this work, we show that by making a small change in the synthetic procedure of hierarchical carbon aerogel monolith (HCAM) electrodes, we can adjust the pore-size distribution and tailor the selectivity, effectively switching between selective adsorption of calcium or sodium ions. Ion selectivity was measured for a mixture of 5 mM NaCl and 2.5 mM CaCl 2 . For the low activated flow-through CDI (fteCDI) cell, we observed extremely high sodium selectivity over calcium (S Na/Ca $\gg$ 10, no Ca 2+ adsorbed) at all of the applied potentials, while for the highly activated fteCDI cell, we observed a selectivity value of 6.6 ± 0.8 at 0.6 V for calcium over sodium that decreased to 2.2 ± 0.03 at 1.2 V. Molecular dynamics simulations indicated that the loss in Ca 2+ selectivity over Na+ at high applied voltages could be due to a competition between ion-pore electrostatic interactions and volume exclusion (“crowding”) effects. Interestingly, we also find with these simulations that the relative sizes of the ions change due to changes in hydration at a higher voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Final Technical Report: Transport of Complex Mixtures in Ion-Containing Polymer Membranes

Permselective ion-containing membranes are an integral component for many applications from water treatment, fuel cells, and solar fuels devices where the selective transport of molecules and ions is desired. In solar fuels devices, ion-containing polymer membranes are responsible for permitting selective transport of ions between electrodes to maintain overall charge neutrality yet limit transport of reaction products produced at the electrodes. While the transport of single solutes through such membranes has been fairly well described, binary and multicomponent transport is poorly understood due to the myriad of interactions that occur in these systems (i.e. between co-permeants and between permeants and the membrane). Solar fuels devices are just one example of an application where understanding the transport of multiple simultaneous species is critically important to improving device performance as product crossover leads to reductions in overall device performance. The objectives of this research was to improve our understanding of the complex array of factors that influence transport behavior of multiple solutes within ion-containing polymer membranes. This experimental project addressed the lack of fundamental understanding of multicomponent transport behavior by synthesizing ion exchange membranes with varied incorporation of comonomers (ionic and neutral moieties) to investigate fundamental relationships between membrane structure, membrane physiochemical properties, and transport behavior of solutes and complex solute mixtures through dense, hydrated membranes.

25 ENERGY STORAGE↗

Machine Learning Screening of Metal-Ion Battery Electrode Materials

Here, in this work we present deep neural network regression machine learning models (ML) for predicting the average voltage and the percentage change in volume of battery electrodes upon charging and discharging with metal ions. Our models exhibit good performance as measured by the average mean absolute error obtained from a 10-fold cross-validation as well as on independent test sets. We further assess the robustness our ML models by investigating their screening potential beyond the training database. We produce novel Na-ion electrodes by systematically replacing Li-ions in the original database by Na-ions, and then selecting a set of 22 electrodes that exhibit a good performance in energy density as well as small volume variations upon charging and discharging, as predicted by the machine learning model. The ML predictions for these new materials are then compared to quantum-mechanics based calculations. Our results reaffirm the significant role of machine learning techniques in the exploration of materials for battery applications.

,electrode volume change↗

Self-contained, automated, long-term sensor system for monitoring of soil and water nutrients in fields

An automated, fieldable ion-selective sensor system for frequent detection of nutrients in soils or water is set forth. In one aspect, an integrated small form-factor housing includes a battery, processor, a fluid manipulation unit and reservoirs, and a chemical species detection cell. A flow-through sampling head can be connected to the detection cell and a waste reservoir by flexible tubing sealingly connected at opposite ends of the tube. In one aspect, improved performance of the ion-selective sensor includes adding an ion-to-electron transfer interlayer between an ion-selective membrane and its working electrode. In one aspect, the sensor is solid-state and uses printed polymeric composite of POT-MoS$_{2}$. The use of a porous tube for a sampling head and fluid connection at opposite ends allows not only fluid to be removed from the head to the detection cell for measurement but also flow in an opposite direction and out to a waste reservoir to clean and reset for a next sample measurement.

60 APPLIED LIFE SCIENCES↗

Rechargeable alkaline zinc–manganese oxide batteries for grid storage: Mechanisms, challenges and developments

Rechargeable alkaline Zn–MnO 2 (RAM) batteries are a promising candidate for grid-scale energy storage owing to their high theoretical energy density rivaling lithium-ion systems (~400 Wh/L), relatively safe aqueous electrolyte, established supply chain, and projected costs below $100/kWh at scale. In practice, however, many fundamental chemical and physical processes at both electrodes make it difficult to achieve commercially competitive energy density and cycle life. In this paper, we present a detailed and timely analysis of the constituent materials, current commercial status, electrode processes, and performance-limiting factors of RAM batteries. We also examine recently reported strategies in RAM and related systems to address these issues through additives and modifications to the electrode materials and electrolyte, special ion-selective separators and/or coatings, and unconventional cycling protocols. We conclude with a critical summary of these developments and discussion of how future studies should be focused toward the goal of energy-dense, scalable, and cost-effective RAM systems.

25 ENERGY STORAGE↗

Why halides enhance heterogeneous metal ion charge transfer reactions

Halide-induced rate enhancements are correlated with the desorption barriers of aqueous metal–anion complexes on electrodes, which can guide electrode and electrolyte selection to enhance redox kinetics of metal ion charge transfer reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Selective single-atom adsorption for precision separation of lead ions in tap water via capacitive deionization

Capacitive deionization (CDI) offers a cost-effective and low-energy method for selective removal of Pb 2+ from drinking water. Modifying CDI electrode surfaces with functional groups presents a versatile approach to enhancing selective ion adsorption capacity. However, a comprehensive understanding of the selectivity and removal efficiency of Pb 2+ among diverse functional groups remains unexplored. Here, we investigated the effects of different functional groups (-SH, -COOH, and -NH 2 ) attached to the graphene oxide (GO) electrode surfaces on Pb 2+ selectivity and removal efficiency. Surprisingly, GO-COOH demonstrated single-atom adsorption of Pb 2+ , displaying superior removal efficiency and selectivity compared with -SH and -NH 2 , although -SH possesses significant chelation capability for Pb 2+ . Both density functional theory (DFT) calculations and X-ray pair distribution function (PDF) analyses confirmed that Pb 2+ exhibits a theoretically higher affinity to -COOH. Further, this research deepens our understanding of the interactions between functional groups and heavy metal ions, enabling selective and rapid separation of target cations for water purification.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reversible Switch in Charge Storage Enabled by Selective Ion Transport in Solid Electrolyte Interphase

Solid-electrolyte interphases (SEIs) in advanced rechargeable batteries ensure reversible electrode reactions at extreme potentials beyond the thermodynamic stability limits of electrolytes by insulating electrons while allowing working ions to transport. Such selective ion transport occurs naturally in biological cell membranes as a ubiquitous prerequisite of many life processes and a foundation of biodiversity. In addition, cell membranes can selectively open and close the ion channels in response to external stimuli (e.g., electrical, chemical, mechanical, thermal), giving rise to “gating” mechanisms that help manage intracellular reactions. We wondered whether the chemistry and structure of SEIs can mimic cell membranes, such that ion gating can be replicated. That is, can SEIs realize a reversible switching between two electrochemical behaviors, i.e., the ion intercalation chemistry of batteries and the ion adsorption of capacitors? Herein, we report such SEIs that result in thermally activated selective ion transport. The function of open/close gate switches is governed by the chemical and structural dynamics of SEIs under different thermal conditions, with precise behaviors as conducting and insulating interphases that enable battery and capacitive processes within a finite temperature window. Such an ion gating function is synergistically contributed by Arrhenius-activated ion transport and SEI dissolution/regrowth. Following the understanding of this new mechanism, we then develop an electrochemical method to heal the SEI layer in situ. As a result, the knowledge acquired in this work reveals the possibility of hitherto unknown biomimetic properties of SEIs, which will guide us to leverage such complexities to design better SEIs for future battery chemistries.

25 ENERGY STORAGE↗

Structure and Potential–Dependent Selectivity in Redox–Metallopolymers: Electrochemically Mediated Multicomponent Metal Separations

Electro-responsive functional materials can play a critical role in selective metal recovery and recycling due to the need for molecular differentiation between transition metals in complex mixtures. Redox-active metallopolymers are a promising platform for electrochemical separations, offering versatile structural tuning and fast electron transfer. First, through a judicious selection of polymer structure between a main-chain metallopolymer (polyferrocenylsilane) and a pendant-group metallopolymer (polyvinylferrocene), charge-transfer interactions and binding strength toward competing metal ions are tuned, which as a result, dictate selectivity. For example, almost an order of magnitude increase in separation factor between chromate and meta-vanadate can be achieved, depending on polymer structure. Second, these metallopolymer electrodes exhibit potential-dependent selectivity that can even flip ion preference, based solely on electrical means—indicating a control parameter that is orthogonal to structural modifications. Finally, this work presents a framework for evaluating electrochemical separations in multicomponent ion mixtures and elucidates the underlying charge-transfer mechanisms resulting in molecular selectivity through a combination of spectroscopy and electronic structure calculations. Furthermore, the findings demonstrate the applicability of redox-metallopolymers in tailored electrochemical separations for environmental remediation, value-added metal recovery, waste recycling, and even mining processing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bipolar Membrane Capacitive Deionization for the Selective Capture of Lithium Ions from Brines and Conversion to Lithium Hydroxide

Meeting the increasing demand for lithium in vehicle electrification and renewable energy storage requires innovations in lithium-ion (Li + ) separations. Traditional solar evaporation methods for lithium recovery are slow and consume tremendous volumes of water and secondary chemicals (acids and bases). This study introduces a bipolar membrane capacitive deionization (BPM-CDI) unit for direct lithium extraction and LiOH production without the external addition of acids and bases. Utilizing de-lithiated lithium-iron-phosphate (LFP) coated carbon cloth electrodes, the BPM-CDI unit demonstrates selective Li + capture over competing ions. Molecular dynamics simulations and H-cell experiments elucidate pH inversion mechanisms during Li + release, yielding LiOH. The BPM-CDI platform efficiently removes Li + from synthetic brines featuring 8x higher Mg 2+ concentrations (200 ppm Mg 2+ ) and 26x higher Na + concentrations (682 ppm Na + ), achieving a LiOH concentration of 124 ppm (36 ppm Li + ) after 8 cycles of recirculation. Post-mortem analysis confirms electrode integrity and stability. BPM-CDI integrated with selective electrodes is a promising electrochemical separation-reactor platform for lithium recovery while producing LiOH.

Kulkarni, Tanmay↗