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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Temperature-Dependent Speciation of Ni(II) in Molten Chloride, Bromide, and Iodide Salts

Understanding the fundamental speciation and local structure of metal cations─such as nickel, which is present as a corrosion product─in molten salt media is essential for assessing their impact on the thermal and physical properties of salts used for advanced nuclear energy applications. In this study, we employed an integrated approach of combining X-ray absorption spectroscopy (XAS), UV–vis spectroscopy, and ab initio molecular dynamics (AIMD) to investigate the halide-dependent speciation of divalent nickel ions, Ni(II), in LiCl–KCl, LiBr–KBr, and LiI–KI eutectic salt mixtures from room temperature to 600 °C. Our findings show that both halide type and temperature significantly influence the local coordination of nickel in these molten salt systems. A notable aspect of Ni(II) speciation in LiI–KI salts is the formation of a polyiodide species. In conclusion, our findings provide critical insights into metal ion speciation in molten salt systems, enhancing our understanding of the factors that govern the physicochemical properties of these complex fluids.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrolytic gold plating, stripping, and ion transport dynamics through a solid-state iodide perovskite

The pronounced electrochemical reactivity between halide perovskites and metal electrodes can introduce mobile extrinsic metal ions which can cause device instability or enable novel functionalities. Here we systematically investigate the kinetics of gold cation (Au + ) migration in indium tin oxide (ITO)/methylammonium lead triiodide (MAPbI 3 )/Au model devices under long-term potentiostatic biasing. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) analyses reveal that Au + ions, electrochemically generated at the Au anode, traverse the perovskite layer with diffusion coefficients on the order of 10 −11 to 10 −10 cm 2 s −1 and are subsequently reduced at the cathode as Au 0 clusters, resembling metal plating behavior in electrolytic cells and solid-state batteries during charging. Furthermore, reversing the applied bias strips the plated Au 0 , revealing reversibility suitable for bipolar resistive switching devices and providing direct evidence of the electrochemical and ionic nature of Au transport within the perovskite matrix. Quantitatively determining diffusion coefficients and ion concentrations provides foundational inputs for future drift-diffusion modelling opportunities and allows us to relate our findings to implications on long term operation of devices like photovoltaic modules. These results clearly demonstrate the solid-state electrochemical nature of perovskite devices, highlight methods to be more quantitative about ion transport properties, provide and emphasize the importance of disentangling electro-, photo-, photoelectrochemical processes for understanding device performance and unlocking new functionalities.

14 SOLAR ENERGY↗
DOE OSTI2024

Exploring direct photodetachment and photodissociation–photodetachment dynamics of platinum iodide anions (PtI n - , n = 2–5) using cryogenic photoelectron spectroscopy

The direct photodetachment and two-photon photodissociation–photodetachment processes of a series of PtI n - (n = 2–5) anions were systematically studied using cryogenic anion photoelectron spectroscopy and first-principles electronic structure calculations. The adiabatic/vertical detachment energies (ADEs/VDEs) of these anions were determined from their 193 nm photoelectron (PE) spectra, i.e., 3.54/3.63, 4.04/4.09, 4.33/4.36, and 4.37/4.41 eV for n = 2–5, respectively, and well reproduced by B3LYP-D3(BJ)/aug-cc-pVTZ-pp calculations. As the coordination number increases, the electron affinity (EA) of PtI n • (n = 2–5) neutrals (equivalent to the corresponding anion’s ADE) gradually increases, exceeding the EA of Cl at n = 3 and exhibiting superhalogen characteristics for n ≥ 3. Meanwhile, the ground state transition contributed from detaching electrons in the highest occupied molecular orbital gradually evolves from the central metal Pt to the iodine ligands. For the PtI 3 - anion, besides one-photon direct detachment, four distinct two-photon photodissociation–photodetachment channels were identified, and the competition between them was discussed.

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

Comparative study of crystallization kinetics and phase segregation of triple cation and methylammonium lead iodide perovskites on moisture probing using synchrotron X-ray based radiation

3D mixed perovskites have achieved substantial success in boosting solar cell efficiency, but the complicated perovskite crystal formation pathway remains mysterious. Here we present detailed crystallization kinetics of mixed perovskites FA 0.83 MA 0.17 Pb(I 0.83 Br 0.17 ) 3 , where FA is formamidinium and MA is methylammonium, with the addition of Cs + to form a triple cation perovskite (3-CAT), in a comparison with the perovskite building block MAPbI 3 (MAPI) via static grazing-incidence wide-angle X-ray scattering (GIWAXS) and micro-diffraction measurements. Spin-coated films produced α-perovskite peaks with no PbI 2 or δ-intermediate phases, which was a promising result for the 3-CAT perovskite from micro-diffraction measurements. However, the 3-CAT did not remain stable on probing with varied relative humidity (RH) conditions as segregation back to the δ-intermediate and PbI 2 phase after 10 s of exposure to an RH value of 11% was found to occur from the GIWAXS results. When RH levels were elevated to over 100%, segregation peaks of PbI 2 and δ-intermediate (2H, 4H and 6H) became conspicuous as the α-phase intensity diminished, unlike for MAPI that remains relatively stable. The possible cause of this is hydrophilic bonds that form between the 3-CAT crystals and the small annealing window of the best composition perovskite (5% Cs + ) film.

Shatsala, Miller (ORCID:0009000927230192)↗
DOE OSTI2025

Adsorptive Capture of Iodide by Metal-Organic Framework from Off-Gas Condensate Simulate

Millions of gallons of liquid nuclear wastes generated due to nuclear weapon development during the Cold War are in tank storage at several Department of Energy (DOE) sites across the country. DOE is responsible for disposal of the tank nuclear waste and clean-up of the contaminated sites. These efforts are complex and challenging technically and are costly financially, with the predicted overall cost reaching $377 billion over the next few decades [1]. The current practice of nuclear waste treatment and tank closure is to separate high-level waste (HLW) and low-level waste (LLW) [2]. The HLW is then vitrified into a borosilicate-based glass waste form [3], while the LLW is immobilized into cementitious grout or vitrified into glass [4]. However, these treatment processes have met unsolved technical problems

Jiang, Junhua [Savannah River National Laboratory ↗
NASA NTRS1973

Characteristics of cesium iodide for use as a particle discriminator for high energy cosmic rays

The possible use of CsI to discriminate between high energy cosmic ray electrons and interacting protons has been investigated. The pulse-shape properties as a function of ionization density, temperature, and spectral response are presented for thallium-activated CsI and as a function of ionization density for sodium-activated CsI. The results are based on previously published data and on corroborative measurements from the present work. Experimental results on the response of CsI to electron-induced electromagnetic cascades and to interacting hadrons are described. Bibliographies of publications dealing with the properties of CsI and with pulse-shape discrimination techniques are presented.

Crannell, C. J.↗
NASA NTRS1975

Apollo 17 mission Report. Supplement 6: Calibration results for gamma ray spectrometer sodium iodide crystal

A major difficulty in medium energy gamma-ray remote sensing spectroscopy and astronomy measurements was the high rate of unwanted background resulting from the following major sources: (1) prompt secondary gamma-rays produced by cosmic-ray interactions in satellite materials; (2) direct charged-particle counts; (3) radioactivity induced in the detector materials by cosmic-ray and trapped protons; (4) radioactivity induced in detector materials by the planetary (e.g., earth or moon) albedo neutron flux; (5) radioactivity induced in the detector materials by the interaction of secondary neutrons produced throughout the spacecraft by cosmic-ray and trapped proton interactions; (6) radioactivity induced in spacecraft materials by the mechanisms outlined in 3, 4, and 5; and (7) natural radioactivity in spacecraft and detector materials. The purpose of this experiment was to obtain information on effects 3, 4, and 5, and from this information start developing calculational methods for predicting the background induced in the crystal detector in order to correct the Apollo gamma-ray spectrometer data for this interference.

Dyer, C.↗
NASA NTRS1975

Radioactivity observed in the sodium iodide gamma-ray spectrometer returned on the Apollo 17 mission

In order to obtain information on radioactive background induced in the Apollo 15 and 16 gamma-ray spectrometers (7 cm x 7 cm NaI) by particle irradiation during spaceflight, and identical detector was flown and returned to earth on the Apollo 17 mission. The induced radioactivity was monitored both internally and externally from one and a half hours after splashdown. When used in conjunction with a computation scheme for estimating induced activation from calculated trapped proton and cosmic-ray fluences, these results show an important contribution resulting from both thermal and energetic neutrons produced in the heavy spacecraft by cosmic-ray interactions.

Dyer, C. S.↗
NASA NTRS1976

The specific light output of cesium iodide crystals

Large area ion chambers for a high energy cosmic ray experiment, scintillating plastic fibers as light pipes for a cosmic ray hodoscope, and an evaluation of clad scintillating light pipes were considered.

Gregory, J. C.↗
NASA NTRS1981

Performance of photomultiplier tubes and sodium iodide scintillation detector systems

The performance of photomultiplier tubes (PMT's) and scintillation detector systems incorporating 50.8 by 1.27 cm NaI (T l) crystals was investigated to determine the characteristics of the photomultiplier tubes and optimize the detector geometry for the Burst and Transient Source Experiment on the Gamma Ray Observatory. Background information on performance characteristics of PMT's and NaI (T l) detectors is provided, procedures for measurement of relevant parameters are specified, and results of these measurements are presented.

Meegan, C. A.↗
NASA NTRS1981

A High Resolution Spectroscopic Study of the Nu2 Band of Hydrogen Sulfide and the 1-0 Band of Hydrogen Iodide

A tunable diode laser spectrometer was constructed and used to study: (1) the effects of centrifugal distortion on the transition frequencies and strengths of the nu sub 2 band of H2S, and (2) nuclear quadrupole hyperfine structure in the 1-0 band of HI. A total of 126 line frequencies and 94 line strengths in the nu sub 2 band of H2S were measured. The average accuracy of the line frequency measurements was + or - 0.0016 cm. The line strengths were measured to an average accuracy of about 3 percent. The effect of the finite spectral width of the diode laser on the measurement of line strengths is discussed. The observed H2S line frequencies were fit to Watson's AS and NS reduced Hamiltonian in both the Ir and IIIr coordinate representations in order to determine the best set of rotation distortion constants for the upper state of the nu sub 2 band. Comparisons of the observed line strengths in this band to rigid rotor line strengths are also presented. Nuclear quadrupole hyperfine structure in the low J lines of the 1-0 band of HI was observed. The upper vibrational state nuclear quadrupole coupling constant, determined from the observed splittings, was -1850 MHz + or - 12 MHz or 1.2 percent + or - 0.7 percent larger than the ground state coupling constant.

Strow, L. L.↗
NASA NTRS1981

Position measurements for heavy ion beams using a sodium iodide scintillator

A 50 cm diameter, 1.7 cm thick disc of NaI scintillator has been mounted to permit edge viewing by four photomultipliers. Energetic heavy ions passing through the scintillator at different positions cause a variation in the division of light among the photomultipliers. A performance close to the expected limit for 670 MeV/n neon has been achieved. Calculations of expected response using an optical model agree well with the measurements.

Buffington, A.↗
NASA NTRS1982

A bismuth germanate-shielded mercuric iodide X-ray detector for space applications

The development of HgI2 for solid state X-ray detector applications over the past decade was carried out in connection with the ability of the crystal to operate as a detector at room temperature. In order to achieve the lowest background possible for HgI2 detectors in a space-like environment (balloon and/or satellite altitudes), attention was given to the design of a shielding system which actively vetoes nonaperture events such as gamma rays and charged particles that can mimic signal X-rays by partial deposition of energy in the main detector. The detector system consists of two HgI2 detectors mounted back to back and operated in anticoincidence. The two detectors are placed inside a bismuth germanate scintillating shield along with two hybrid charge-sensitive preamps. Monte Carlo simulations of detector performance are discussed.

Vallerga, J. V.↗
NASA NTRS1982

Atmospheric methyl iodide /CH3I/

It is found that atmospheric concentrations of CH3I are not greater than about 3 pptv over most of the earth's surface and drop to less than half this value above the boundary layer, suggesting that the compound is not likely to play such important roles, on a global scale, as the destruction of tropospheric O3 and free radicals and the increasing of the NO2/NO ratio and hydroxyl radical densities. It is hypothesized that a large portion of the global CH3I comes from oceanic regions of high biomass productivity, where the compound may play a key role in local atmospheric chemistry. Attention is given to CH3I measurement uncertainties with regard to global distribution, sources, and sinks.

Rasmussen, R. A.↗
NASA NTRS1982

Room-temperature mercuric iodide spectrometry for low-energy X-rays

A discussion of the limits of energy resolution in different energy ranges is given. The energy resolution of a spectrometer is analyzed in terms of the parameters characterizing the crystal, the detector, and the amplification electronics. A high-resolution room-temperature HgI2 spectrometry system was used to measure low-energy X-ray fluorescence spectra. For the MgK-alpha X-ray line the measured resolution was 245 eV (fwhm); the electronic noise linewidth of the system was 225 eV. Alpha-particles were used to excite X-ray fluorescence from low-Z elements separately or in combination. The shape of the photopeaks in the spectra is discussed.

Kusmiss, J. H.↗