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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Current Density Measurements of an Annular-Geometry Ion Engine

The concept of the annular-geometry ion engine, or AGI-Engine, has been shown to have many potential benefits when scaling electric propulsion technologies to higher power. However, the necessary asymmetric location of the discharge cathode away from thruster centerline could potentially lead to non-uniformities in the discharge not present in conventional geometry ion thrusters. In an effort to characterize the degree of this potential non-uniformity, a number of current density measurements were taken on a breadboard AGI-Engine. Fourteen button probes were used to measure the ion current density of the discharge along a perforated electrode that replaced the ion optics during conditions of simulated beam extraction. Three Faraday probes spaced apart in the vertical direction were also used in a separate test to interrogate the plume of the AGI-Engine during true beam extraction. It was determined that both the discharge and the plume of the AGI-Engine are highly uniform, with variations under most conditions limited to +/-10% of the average current density in the discharge and +/-5% of the average current density in the plume. Beam flatness parameter measured 30 mm from the ion optics ranged from 0.85 - 0.95, and overall uniformity was shown to generally increase with increasing discharge and beam currents. These measurements indicate that the plasma is highly uniform despite the asymmetric location of the discharge cathode.

Shastry, Rohit↗
NASA NTRS2012

Current Density Measurements of an Annular-Geometry Ion Engine

The concept of the annular-geometry ion engine, or AGI-Engine, has been shown to have many potential benefits when scaling electric propulsion technologies to higher power. However, the necessary asymmetric location of the discharge cathode away from thruster centerline could potentially lead to non-uniformities in the discharge not present in conventional geometry ion thrusters. In an effort to characterize the degree of this potential nonuniformity, a number of current density measurements were taken on a breadboard AGI-Engine. Fourteen button probes were used to measure the ion current density of the discharge along a perforated electrode that replaced the ion optics during conditions of simulated beam extraction. Three Faraday probes spaced apart in the vertical direction were also used in a separate test to interrogate the plume of the AGI-Engine during true beam extraction. It was determined that both the discharge and the plume of the AGI-Engine are highly uniform, with variations under most conditions limited to 10% of the average current density in the discharge and 5% of the average current density in the plume. Beam flatness parameter measured 30 mm from the ion optics ranged from 0.85 0.95, and overall uniformity was shown to generally increase with increasing discharge and beam currents. These measurements indicate that the plasma is highly uniform despite the asymmetric location of the discharge cathode.

Shastry, Rohit↗
DOE OSTI2026

Coordination of Anle138b to Silver Results in Selective Reduction of a C-terminal truncated Alpha-synuclein Protein and Increased Aggregate Size

Parkinson’s disease (PD) is a prevalent age-related neurodegenerative syndrome, partially thought to be caused by a decrease in alpha-synuclein proteostasis. Anle138b = 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole (HL), is undergoing clinical trials as a promising mitigator of alpha-synuclein aggregation. Because complexation to metals is known to modulate the activity of several drugs, we have prepared and characterized: H2L(ClO4), [CuI(µ-L)]3, and [AgI(µ-L)]3. To better understand the bioviability of these compounds, we monitored their effects in a cell culture model of alpha-synuclein protein aggregation using human alpha-synuclein pre-formed fibrils (PFFs). Using two different anti-alpha-synuclein antibodies, our data suggests that [AgI(µ-L)]3 decreases a C-terminal truncated protein that is approximately 12.4 kDa, as well as increases the size and alters the shape of PFF-induced aggregates. This indicates that [AgI(µ-L)]3 impacts aggregation in a manner different from HL and may serve as a novel tool for studying C-terminal truncation related aggregation chemistry.

Rue, Kelly L.↗
DOE OSTI2024

Adsorption of molecular iodine and alkyl iodides from spent-nuclear-fuel-reprocessing off-gas using reduced silver mordenite

Radioactive iodine is a hazardous byproduct of spent-nuclear-fuel reprocessing that must be removed from the off-gas stream before it can be discharged. Reduced silver mordenite (Ag 0 Z) is currently the baseline material for iodine capture in the U.S. Although the performance characteristics and capture mechanisms of I 2 and CH 3 I have been established, similar investigations into long-chain organic iodides have yet to be performed. In this study, thin beds of Ag 0 Z were loaded with I 2 , CH 3 I, C 4 H 9 I, and C 12 H 25 I (5 ppm to 50 ppm) carried in a dry air stream at 150°C. The maximum iodine capacity was 105 ± 5 mg I/g Ag 0 Z for all species. Saturated Ag 0 Z samples were characterized using scanning electron microscopy, X-ray fluorescence, X-ray photoelectron spectroscopy, diffuse reflectance UV–visible spectroscopy, pair distribution function analysis, and thermogravimetric analysis. Further, near-complete Ag utilization and similar physical/chemical properties were observed for all samples. Through a comparison with previous studies and an investigation of aged Ag 0 Z, we propose that iodine species react with Ag + at exchange sites, forming α-AgI within the mordenite channels, and with surface Ag 0 nanoparticles, yielding β-/γ-AgI. The available Ag sites in the interior (Ag + ) and exterior (Ag 0 ) of mordenite determine the adsorption capacity since α-AgI formation is limited by the total pore volume. Potential iodine uptake routes were summarized for aging and non-aging environments. A scalable predictive model was implemented for deep-bed iodine removal, and predictions were in good agreement with experimental data. Sensitivity analysis suggests that iodine uptake kinetics is governed by pore diffusion.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1980

Fast ion transport in silver halide solid solutions and multiphase systems

The incorporation of homovalent ions, e.g., I(-) in AgBr, leads to a substantial increase in ionic conductivity sigma. The charge compensation concept does not explain the enhancement. AgBr + 30 mol. % AgI exhibits sigma approximately 7/omega/cm at 380 C, which is approximately 170% larger than that of alpha-AgI, the best known superionic conductor, at its melting point. The purely elastic displacement caused by the foreign ion is suggested to be the origin of such a unique behavior. Furthermore, AgI-AgBr two-phase systems display sigma approximately 10 to the 3rd times higher than predicted by the classical theories.

Shahi, K.↗
DOE OSTI2024

Pelletization with Spark Plasma Sintering and Characterization of Metal Iodides: An Assessment of Long-Term Radioiodine Immobilization Options

Four promising iodine “getter” materials (Ag, Cu, Bi, and Sn) for radioiodine capture were assessed in their pure metal-iodide (MI x ) pelletized forms to compare relative chemical durabilities. To study chemical durability, commercial MI x compounds of AgI, BiI 3 , BiOI, CuI, and SnI 4 were converted to dense monolithic pellets using spark plasma sintering. Semidynamic leach testing in the form of modified ASTM C1308 tests was then performed on the pellets in two different forms including unmounted (as-pressed) specimens (i.e., “U”) and epoxy-mounted specimens (i.e., “M”) with polished surfaces. The chemical durability results and sample characterizations showed that three of the five MI x compounds tested (i.e., AgI, CuI, and BiOI) displayed moderate to high leach resistances. Further, the remaining two MI x compounds (i.e., BiI 3 and SnI 4 ), which are both desirable iodine waste forms due to their high iodine loading capacities, readily decomposed during leach testing, indicated by crystallographic changes in the specimens as well as large amounts of iodine detected in the leachate solutions. The instabilities of BiI 3 and SnI 4 raise uncertainties for using the base metals/cations (i.e., Bi 0 /Bi 3+ and Sn 0 /Sn 4+ , respectively) as viable getters for radioiodine capture due to likely poor waste form chemical durabilities after capture and consolidation into waste forms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Silver-Loaded Xerogel Nanostructures for Iodine Capture: A Comparison of Thiolated versus Unthiolated Sorbents

Here this paper describes the development and provides comparisons of thiolated (-SH) and unthiolated Ag-Al-Si-O xerogels for iodine gas capture. These xerogels were produced from alkoxides and then heat-treated at 350 °C to provide mechanical strength for subsequent processing steps. Then, a portion of the xerogels was thiolated using (3-mercaptopropyl)trimethoxysilane. Next, thiolated and unthiolated batches were ion-exchanged in AgNO 3 solutions where Ag + replaced Na + in the gel network on a near 1:1 molar basis. Subsamples of the Ag-exchanged xerogels were subjected to a reduction step in H 2 /Ar to convert Ag + to Ag 0 where the rest of the Ag-exchanged (Ag + ) were not reduced. X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy revealed nanoscale Ag 0 in the Ag + samples despite no active reduction where actively reduced samples had bimodal Ag 0 distribution of ~2-3 nm hexagonal and ~6-7 nm cubic crystallites. Synchrotron X-ray absorption spectroscopy was used to assess the oxidization states of Ag, S, and I within the different xerogel samples. The specific surface areas of the base xerogels decreased as subsequent treatments were performed on the as-made samples, albeit the decreases were smaller than aerogel equivalents of these samples from a previous study. All iodine-loaded Ag-based samples showed a mixture of β-AgI and γ-AgI. Comparisons of iodine-loading results with other Ag-based iodine sorbents show that the thiolated Ag 0 -xerogels in this work have one of the highest iodine-loading capacities (q e ) reported to date in saturated conditions with the thiolated Ag 0 -xerogel showing 522 mg iodine per g of the sorbent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on YAg(IO3)4 by Materials Project

AgY(IO3)4 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two AgY(IO3)4 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.93 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.87 Å. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.61 Å) O–I bond lengths. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are eight inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 4-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Separated waste stream immobilization of iodine and off-gas caustic scrubber solution (Final Report)

In this work, the approach was to immobilize the CS solution in a glass-bonded composite of cancrinite/sodalite. The synthesis of ceramic waste forms was accomplished by low-temperature (~90°C) processes developed by the team in the framework of a previous NEUP project. By building on our earlier efforts for iodine waste forms, we minimized the schedule and technical risk while still providing novel process demonstrations for the off-gas waste forms. In the case of AgI-based sorbents, a proof-of-concept stripping process was shown to remove iodine from AgI by converting it to NaI(aq) followed by immobilization of these ions in iodosodalite (ISOD), which could be glass-bonded in the same way as for the CS solution cancrinite/sodalite powders.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Models to Incorporate Reaction Mechanisms into DG-OSPREY: Fixed-Bed Simulations for Organic Iodides Capture Using Ag 0 Z

As one of the most potent radioisotopes released during spent nuclear fuel reprocessing, 129 I is strictly regulated and must be removed before discharge. Organic iodides (primarily alkyl iodides with different chain lengths, i.e., CH 3 I, C 4 H 9 I, and C 12 H 25 I) comprise ~2% of the total iodine in the reprocessing off-gases and are primarily present in vessel off-gas (VOG). Reduced silver mordenite (Ag 0 Z) is predominantly considered for the removal of radioiodine; however, its capture performance and underlying interaction processes with long-chain organic iodides are not fully understood. Two major tasks were accomplished in this study. First, to improve upon the previous experimental studies where Ag 0 Z was used to capture CH 3 I, C 4 H 9 I, and C 12 H 25 I at different concentrations, we comprehensively investigated the corresponding capture mechanisms by characterizing fully loaded Ag 0 Z samples. Second, computational codes were implemented to perform fixed-bed simulations that account for transport and reaction mechanisms. Scanning electron microscopy with energy dispersive X-ray analysis (SEM-EDX), powder X-ray diffraction (PXRD), UV-visible diffuse reflectance spectroscopy (UV-vis DRS), and thermogravimetric analysis (TGA) were conducted on Ag 0 Z samples that are saturated with I 2 , CH 3 I, C 4 H 9 I, and C 12 H 25 I), respectively. Results indicate that AgI is the predominant adsorption product regardless of the adsorbed iodine species, yet alkyl iodides with different carbon chain lengths may have different compositions of α- and γ-AgI. Synchrotron pair distribution function (PDF) measurements and TGA coupled with a Fourier transformed infrared detector (TGA FTIR) have been performed, and experimental data are currently analyzed. Results are expected to provide further insights into the adsorption mechanisms. The fixed-bed capture performance for CH 3 I was successfully simulated by solving mathematical equations that describe the underlying transport processes and adsorption reactions. The computational framework, Catalytic After Treatment System (CATS), that was originated in our research group, was used to solve the governing equations. Kinetic parameters, including the pore diffusivity and reaction rate constant were obtained by optimization techniques using data from thin-bed experiments performed at Oak Ridge National Laboratory. The performance of a deep bed predicted using the optimized parameters showed promising agreement with the experimental data.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Commercial integration of advanced nuclear energy with Artificial Intelligence (AI): Possible implications

The integration of advanced nuclear technologies (both fission and fusion) with artificial intelligence (AI) presents unprecedented national security challenges and opportunities. As fusion energy approaches commercial viability alongside advanced Small Modular Reactors (SMRs), their integration with AI and Artificial General Intelligence (AGI) systems could fundamentally transform the global energy and AI landscapes — two pillars of national security. This document briefly examines how AI could accelerate nuclear energy development and deployment while altering existing power structures, a lot could be done to deepen the discussions. Simultaneously, it observes how nuclear-powered AI may expedite advances toward AGI and beyond. These issues are deeply interconnected and thus need to be examined as a whole and more comprehensively than what’s being summarized here. For instance, AI-powered autonomous operation of nuclear facilities could reduce human error but introduce new cybersecurity vulnerabilities and uncertainties. Further investigation would also address how AI-enhanced nuclear technologies might complicate proliferation concerns through advanced fuel cycle management, nuclear materials production and safeguard. The strategic advantage gained by first entities achieving successful AI-nuclear integration could reshape global and national security framework. Timely analysis of these implications may be crucial for policymakers seeking to harness these technologies' benefits while effectively mitigating their potential risks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1995

Low Earth Orbit satellite traffic simulator

This paper describes a significant tool for Low Earth Orbit (LEO) capacity analysis, needed to support marketing, economic, and design analysis, known as a Satellite Traffic Simulator (STS). LEO satellites typically use multiple beams to help achieve the desired communication capacity, but the traffic demand in these beams in usually not uniform. Simulations of dynamic, average, and peak expected demand per beam is a very critical part of the marketing, economic, and design analysis necessary to field a viable LEO system. An STS is described in this paper which can simulate voice, data and FAX traffic carried by LEO satellite beams and Earth Station Gateways. It is applicable world-wide for any LEO satellite constellations operating over any regions. For aeronautical applications to LEO satellites. the anticipates aeronautical traffic (Erlangs for each hour of the day to be simulated) is prepared for geographically defined 'area targets' (each major operational region for the respective aircraft), and used as input to the STS. The STS was designed by Constellations Communications Inc. (CCI) and E-Systems for usage in Brazil in accordance with an ESCA/INPE Statement Of Work, and developed by Analytical Graphics Inc. (AGI) to execute on top of its Satellite Tool Kit (STK) commercial software. The STS simulates constellations of LEO satellite orbits, with input of traffic intensity (Erlangs) for each hour of the day generated from area targets (such as Brazilian States). accumulated in custom LEO satellite beams, and then accumulated in Earth Station Gateways. The STS is a very general simulator which can accommodate: many forms of orbital element and Walker Constellation input; simple beams or any user defined custom beams; and any location of Gateways. The paper describes some of these features, including Manual Mode dynamic graphical display of communication links, to illustrate which Gateway links are accessible and which links are not, at each 'step' of the satellite orbit. In the two Performance Modes, either Channel capacity or Grade Of Service (GOS) for objects (Satellite beams, Gateways, and an entire satellite) are computed respectively by standard traffic table capacity lookup and blocking probability equations. GOS can be input, with number of channels calculated, or number of channels can be input, with GOS calculated. Also described are some of the STS Test Procedure approach and results. AGI plans to make the STS features available through their normal commercial STK products. E-Systems is a co-developer, tester, and user of the STS. The Test Procedure for the STS was prepared by E-Systems, as an independent tester for CCI, to support the CCI delivery of the STS to ESCA, for their customer INPE.

Hoelzel, John↗
NASA NTRS1993

Resources Management System

Delta Data Systems, Inc. was originally formed by NASA and industry engineers to produce a line of products that evolved from ELAS, a NASA-developed computer program. The company has built on that experience, using ELAS as the basis for other remote sensing products. One of these is AGIS, a computer package for geographic and land information systems. AGIS simultaneously processes remotely sensed and map data. The software is designed to operate on a low cost microcomputer, putting resource management tools within reach of small operators.

Source record↗
DOE OSTI2025

Nanohybrid of Silver‐MXene: A Promising Sorbent for Iodine Gas Capture from Nuclear Waste

The increasing reliance on nuclear energy as a significant low-carbon power source necessitates effective solutions for managing radioactive emissions. This study introduces a novel application of MXene nanohybrids, specifically silver-MXene (Ag-Ti 3 C 2 T x ), as an effective sorbent for radioiodine off-gas capture at an operating temperature of 150 °C. Through comprehensive material characterization, including X-ray diffraction, scanning and transmission electron microscopies, energy-dispersive X-ray spectroscopy, Raman spectroscopy, thermogravimetric analysis, inductively coupled plasma optical emission spectroscopy, and gas sorption analyses, the successful loading of Ag nanoparticles onto Ti 3 C 2 T x is confirmed and the subsequent formation of AgI upon iodine capture. The results demonstrate that Ag-Ti 3 C 2 T x exhibits superior iodine uptake compared to traditional silver-based sorbents such as silver mordenite zeolite (AgZ) and silver-functionalized silica aerogel (AgAero). The Ag-Ti 3 C 2 T x achieves an iodine loading of 946 mg g −1 , significantly outperforming AgZ (131 mg g −1 ). These findings highlight the potential of Ag-Ti 3 C 2 T x as a highly efficient, thermally stable sorbent for radioiodine capture, and potentially addressing key limitations of existing materials.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Iodine Capture by Ag-Loaded Solid Sorbents Followed by Ag Recycling and Iodine Immobilization: An End-to-End Process

Here, this article demonstrates the complete process of I 2(g) capture using Ag-exchanged faujasite (AgX) and Ag-exchanged mordenite (AgZ) zeolite sorbents, the recovery of Ag for recyclability of iodine capture, and the immobilization of iodide (from the elution process) into an iodosodalite waste form, which is chemically and environmentally stable. The gaseous iodine, I 2(g) , was captured in the AgX via chemisorption by Ag and converted to AgI within the aluminosilicate zeolite frameworks. The elution reaction in Na 2 S resulted in the precipitation of Ag 2 S and dissolution of I – and Na + into the aqueous solution, where powdered sorbent showed higher conversion efficiency than the granular form, which is attributed to Na 2 S-solution diffusion limitations in the granules. The Ag 2 S-containing aluminosilicate precipitates were filtered out of the solution, and the filtrate (aqueous solution) was used to synthesize iodosodalite to immobilize iodide. The iodine capture using the recovered Ag 2 S-containing sorbents shows equivalent iodine loadings to the AgX starting material of Q e = 0.355 g/g for powdered material and 0.255 g/g for granular material, demonstrating the potential recycling of Ag for iodine capture as Ag 2 S-based sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Computational Optimization of Room Temperature Usable Capacity for Hydrogen Storage in MFU-4-Type Metal–Organic Frameworks via Pairwise Metal Substitutions

The efficient storage of hydrogen is a critical challenge in the quest for sustainable energy solutions. Current adsorbent-based methods achieve satisfactory storage densities predominantly under cryogenic temperatures and/or high pressures, which imposes problems with cost-efficient and safe implementation of this technology. Materials that can bind hydrogen gas reversibly at ambient temperatures and more moderate pressures could play a pivotal role in enabling hydrogen-powered technologies. In this study, we use reliable computational modeling to investigate two synthetically feasible paths for tuning the enthalpy of H2 binding in MFU-4-type metal–organic frameworks (MOFs), aiming to maximize usable capacity. This study examines MIM4 IICl3(bta)6 (bta– = benzotriazolate) Kuratowski-type clusters as a model for strong binding sites in MFU-4l frameworks. We systematically evaluate the impact of separately tuning the central MII metal ion (which plays a structural role) and the peripheral MI metal ion (which binds the substrate) on the energetics of H2 binding. Our computational study reveals that H2 binding at an MI site mostly follows the trend AgI < CuI < NiI < CoI < AuI while a larger central MII site generally weakens the H2 binding at a MI site. Importantly, we have identified three new combinations of MI and MII to achieve high fractional usable capacities of the total H2 adsorbed under a pressure swing from 5 to 100 bar at room temperature. Additionally, we examine the nature of the binding interaction between the peripheral metal atom and the hydrogen molecule. While charge transfer predominantly induces this interaction, for several atom combinations, a change in the polarization (associated with variations in the ionic radius of the MI binding atom) is another important factor for adjusting the strength of the interaction. We suggest that the proposed compositions of Kuratowski-type clusters are highly desirable synthetic targets for future laboratory study.

Tkachenko, Nikolay V↗
DOE OSTI2026

Multiscale Characterization of Electrode-Induced Degradation in Perovskite Solar Cells

The stability of metal-halide-perovskite (MHP) solar cells must be understood and improved for the commercial viability of MHP technologies. Here, we apply multiscale characterization methods to study degradation modes, specifically electrode corrosion, for p-i-n MHP partial device stacks and full devices that are stored in the dark under an inert atmosphere. Our multiscale characterization approaches include full-device electro-optical performance using current-voltage (JV) curves and spatial imaging with electroluminescence (EL) and photoluminescence (PL). We further correlate interface properties using cross-sectional Kelvin probe force microscopy, which maps the nanoscale electric field properties, and electron microscopy, which demonstrates structural and chemical features. Devices stored as a full device stack degrade primarily by metal (Ag) electrode diffusion into the absorber, with formation of AgI byproducts and Ag accumulation near the indium tin oxide (ITO) contact. This causes decomposition of the perovskite absorber domains, loss of the potential drop at the electron transport layer (ETL)/perovskite interface near the metal contact, and increased equivalent resistance at the perovskite/hole transport layer (HTL) interface near the ITO contact. The devices stored without metal show a different degradation pathway dominated by corrosion of the ITO, creating voids at the ITO electrode surface with diffusion of In and Sn into the absorber. We conclude that metal electrode-induced degradation is the most severe degradation pathway under dark storage, but that ITO corrosion and absorber instability must also be mitigated. We further demonstrate mitigation of these degradation pathways by changes to the device stack, including a SnO x blocking layer at the ETL side and replacing ITO with FTO at the HTL side. These results provide a useful demonstration of specific dark degradation pathways at each electrode interface, as well as a unique multiscale example that links degradation of chemical, structural, and electrical interface properties to the full-device electro-optical characteristics.

14 SOLAR ENERGY↗
DOE OSTI2020

Gaseous Iodine Sorbents: A Comparison between Ag-Loaded Aerogel and Xerogel Scaffolds

The general properties of aluminosilicate aerogels and xerogels with silver nanoparticles as sorbents for capturing iodine gas [I2(g)] were investigated. The structures, morphologies, compositions, and pore structures of aerogel and xerogel were compared using powder X-ray diffraction (PXRD), scanning electron microscopy, transmission electron microscopy, energy dispersive X-ray spectroscopy, as well as specific surface area (SSA) and pore size analyses. The as-made aerogels, xerogels, and heat-treated aerogels were impregnated with Ag by aqueous ion exchange using AgNO3 solutions, and PXRD patterns showed the presence of nanocrystalline Ag0 after Ag-impregnation. Iodine loadings of aerogels and xerogels were 0.33–0.41 g g-1. The Ag-impregnated aerogels without heat-treatment showed an 8 mass% higher iodine loading than Ag-impregnated xerogels and 3 mass% higher than heat-treated Ag-impregnated aerogels. All gels after iodine uptake showed the presence of AgI, indicating chemisorption of iodine to silver. The SSA values of the as-made gels were 419–598 m2 g-1 but decreased significantly to 34–120 m2 g-1 after Ag-impregnation and iodine uptake processes. Overall, changes in physical and chemical properties of aerogels and xerogels after iodine uptake were similar, and the difference in iodine loading capacities of the aerogels and xerogels was not significant while the synthesis process of xerogel is more practical because it does not require supercritical drying.

aerogel, xerogel, iodine capture↗