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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Computer-aided design of stability enhanced nicotinamide cofactor biomimetics for cell-free biocatalysis

Cell-free biocatalysis (CFB) is an efficient and environmentally friendly method to synthesize molecules such as pharmaceuticals, biochemicals, and biofuels through the in vitro use of enzyme cascades. These enzymes often require redox cofactors to drive chemical reactions. Natural redox cofactors (NAD(P)H) are expensive to isolate, motivating synthetic nicotinamide cofactor biomimetics (NCBs) as a cost-effective solution. A select handful of NCBs have been identified as potential NAD(P)H alternatives with comparable or improved redox capabilities, however, they display a tendency to degrade in common buffers. In this study, a library of 132 NCB candidates is systematically generated, over 85% of which have not been characterized in the literature, to expand the diversity of currently explored NCBs. The decomposition mechanism of NCBs in phosphate is evaluated using density functional theory (DFT), revealing protonation at the nicotinamide C5 position as a reporter of cofactor stability. Based on this result, we trained a linear regression model on DFT calculated descriptors to predict NCB stability in phosphate buffer, achieving mean absolute error (MAE) and root mean squared error (RMSE) values within computational accuracy. Analysis of key atomic descriptors and qualitative trends in our dataset informed the design of novel NCB candidates we propose with optimized stability. This work enables researchers to predict the relative stability of NCBs before synthesis, thereby streamlining the process to make CFB more affordable and viable at industry scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Electron and hole drift mobility measurements on methylammonium lead iodide perovskite solar cells

We report nanosecond domain time-of-flight measurements of electron and hole photocarriers in methylammonium lead iodide perovskite solar cells. The mobilities ranged from 0.06 to 1.4 cm{sup 2}/Vs at room temperature, but there is little systematic difference between the two carriers. We also find that the drift mobilities are dispersive (time-dependent). The dispersion parameters are in the range of 0.4–0.7, and they imply that terahertz domain mobilities will be much larger than nanosecond domain mobilities. The temperature-dependences of the dispersion parameters are consistent with confinement of electron and hole transport to fractal-like spatial networks within nanoseconds of their photogeneration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Asymmetric band offsets in silicon heterojunction solar cells: Impact on device performance

Amorphous/crystalline silicon interfaces feature considerably larger valence than conduction band offsets. In this article, we analyze the impact of such band offset asymmetry on the performance of silicon heterojunction solar cells. To this end, we use silicon suboxides as passivation layers—inserted between substrate and (front or rear) contacts—since such layers enable intentionally exacerbated band-offset asymmetry. Investigating all topologically possible passivation layer permutations and focussing on light and dark current-voltage characteristics, we confirm that to avoid fill factor losses, wider-bandgap silicon oxide films (of at least several nanometer thin) should be avoided in hole-collecting contacts. As a consequence, device implementation of such films as window layers—without degraded carrier collection—demands electron collection at the front and hole collection at the rear. Furthermore, at elevated operating temperatures, once possible carrier transport barriers are overcome by thermionic (field) emission, the device performance is mainly dictated by the passivation of its surfaces. In this context, compared to the standard amorphous silicon layers, the wide-bandgap oxide layers applied here passivate remarkably better at these temperatures, which may represent an additional benefit under practical operation conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Beneficial effect of post-deposition treatment in high-efficiency Cu(In,Ga)Se{sub 2} solar cells through reduced potential fluctuations

World-record power conversion efficiencies for Cu(In,Ga)Se{sub 2} (CIGS) solar cells have been achieved via a post-deposition treatment with alkaline metals, which increases the open-circuit voltage and fill factor. We explore the role of the potassium fluoride (KF) post-deposition treatment in CIGS by employing energy- and time-resolved photoluminescence spectroscopy and electrical characterization combined with numerical modeling. The bulk carrier lifetime is found to increase with post-deposition treatment from 255 ns to 388 ns, which is the longest charge carrier lifetime reported for CIGS, and within ∼40% of the radiative limit. We find evidence that the post-deposition treatment causes a decrease in the electronic potential fluctuations. These potential fluctuations have previously been shown to reduce the open-circuit voltage and the device efficiency in CIGS. Additionally, numerical simulations based on the measured carrier lifetimes and mobilities show a diffusion length of ∼10 μm, which is ∼4 times larger than the film thickness. Thus, carrier collection in the bulk is not a limiting factor for device efficiency. By considering differences in doping, bandgap, and potential fluctuations, we present a possible explanation for the voltage difference between KF-treated and untreated samples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Analysis of Solar Cell Quality Using Voltage Metrics: Preprint

The highest efficiency solar cells provide both excellent voltage and current. Of these, the open-circuit voltage (Voc) is more frequently viewed as an indicator of the material quality. However, since the Voc also depends on the band gap of the material, the difference between the band gap and the Voc is a better metric for comparing material quality of unlike materials. To take this one stepfurther, since Voc also depends on the shape of the absorption edge, we propose to use the ultimate metric: the difference between the measured Voc and the Voc calculated from the external quantum efficiency using a detailed balance approach. This metric is less sensitive to changes in cell design and definition of band gap. The paper defines how to implement this metric and demonstrates how itcan be useful in tracking improvements in Voc, especially as Voc approaches its theoretical maximum.

14 SOLAR ENERGY↗
DOE OSTI2012

Light Trapping for Thin Silicon Solar Cells by Femtosecond Laser Texturing: Preprint

Femtosecond laser texturing is used to create nano- to micron-scale surface roughness that strongly enhances light-trapping in thin crystalline silicon solar cells. Light trapping is crucial for thin solar cells where a single light-pass through the absorber is insufficient to capture the weakly absorbed red and near-infrared photons, especially with an indirect-gap semiconductor absorber layersuch as crystalline Si which is less than 20 um thick. We achieve enhancement of the optical absorption from light-trapping that approaches the Yablonovitch limit.

14 SOLAR ENERGY↗
DOE OSTI2012

Characterization of Epitaxial Film Silicon Solar Cells Grown on Seeded Display Glass: Preprint

We report characterizations of epitaxial film crystal silicon (c-Si) solar cells with open-circuit voltages (Voc) above 560 mV. The 2-um absorber cells are grown by low-temperature (<750 degrees C) hot-wire CVD (HWCVD) on Corning EAGLE XG display glass coated with a layer-transferred (LT) Si seed. The high Voc is a result of low-defect epitaxial Si (epi-Si) growth and effective hydrogenpassivation of defects. The quality of HWCVD epitaxial growth on seeded glass substrates depends on the crystallographic quality of the seed and the morphology of the epitaxial growth surface. Heterojunction devices consist of glass/c-Si LT seed/ epi n+ Si:P/epi n- Si:P/intrinsic a-Si:H/p+ a-Si:H/ITO. Similar devices grown on electronically 'dead' n+ wafers have given Voc630 mV and8%efficiency with no light trapping features. Here we study the effects of the seed surface polish on epi-Si quality, how hydrogenation influences the device character, and the dominant junction transport physics.

14 SOLAR ENERGY↗
DOE OSTI2012

Examination of 1D Solar Cell Model Limitations Using 3D SPICE Modeling: Preprint

To examine the limitations of one-dimensional (1D) solar cell modeling, 3D SPICE-based modeling is used to examine in detail the validity of the 1D assumptions as a function of sheet resistance for a model cell. The internal voltages and current densities produced by this modeling give additional insight into the differences between the 1D and 3D models.

14 SOLAR ENERGY↗
DOE OSTI2012

Investigating the effects of proton exchange membrane fuel cell conditions on carbon supported platinum electrocatalyst composition and performance

Changes that carbon-supported platinum electrocatalysts undergo in a proton exchange membrane fuel cell environment were simulated by ex situ heat treatment of catalyst powder samples at 150 C and 100% relative humidity. In order to study modifications that are introduced to chemistry, morphology, and performance of electrocatalysts, XPS, HREELS and three-electrode rotating disk electrode experiments were performed. Before heat treatment, graphitic content varied by 20% among samples with different types of carbon supports, with distinct differences between bulk and surface compositions within each sample. Following the aging protocol, the bulk and surface chemistry of the samples were similar, with graphite content increasing or remaining constant and Pt-carbide decreasing for all samples. From the correlation of changes in chemical composition and losses in performance of the electrocatalysts, we conclude that relative distribution of Pt particles on graphitic and amorphous carbon is as important for electrocatalytic activity as the absolute amount of graphitic carbon present

08 HYDROGEN↗
DOE OSTI2013

Repopulation of interacting tumor cells during fractionated radiotherapy: Stochastic modeling of the tumor control probability

Purpose: Optimal treatment planning for fractionated external beam radiation therapy requires inputs from radiobiology based on recent thinking about the “five Rs” (repopulation, radiosensitivity, reoxygenation, redistribution, and repair). The need is especially acute for the newer, often individualized, protocols made feasible by progress in image guided radiation therapy and dose conformity. Current stochastic tumor control probability (TCP) models incorporating tumor repopulation effects consider “stem-like cancer cells” (SLCC) to be independent, but the authors here propose that SLCC-SLCC interactions may be significant. The authors present a new stochastic TCP model for repopulating SLCC interacting within microenvironmental niches. Our approach is meant mainly for comparing similar protocols. It aims at practical generalizations of previous mathematical models. Methods: The authors consider protocols with complete sublethal damage repair between fractions. The authors use customized open-source software and recent mathematical approaches from stochastic process theory for calculating the time-dependent SLCC number and thereby estimating SLCC eradication probabilities. As specific numerical examples, the authors consider predicted TCP results for a 2 Gy per fraction, 60 Gy protocol compared to 64 Gy protocols involving early or late boosts in a limited volume to some fractions. Results: In sample calculations with linear quadratic parameters α = 0.3 per Gy, α/β = 10 Gy, boosting is predicted to raise TCP from a dismal 14.5% observed in some older protocols for advanced NSCLC to above 70%. This prediction is robust as regards: (a) the assumed values of parameters other than α and (b) the choice of models for intraniche SLCC-SLCC interactions. However, α = 0.03 per Gy leads to a prediction of almost no improvement when boosting. Conclusions: The predicted efficacy of moderate boosts depends sensitively on α. Presumably, the larger values of α are the ones appropriate for individualized treatment protocols, with the smaller values relevant only to protocols for a heterogeneous patient population. On that assumption, boosting is predicted to be highly effective. Front boosting, apart from practical advantages and a possible advantage as regards iatrogenic second cancers, also probably gives a slightly higher TCP than back boosting. If the total number of SLCC at the start of treatment can be measured even roughly, it will provide a highly sensitive way of discriminating between various models and parameter choices. Updated mathematical methods for calculating repopulation allow credible generalizations of earlier results.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

NMR Database of Lignin and Cell Wall Model Compounds

This database was designed to provide a coherent, single source of NMR data of lignin and other plant cell wall model compounds. The database exists as an Adobe pdf cross-platform file for viewing and printing. This is the latest public version of the Database, version 2024/08 updated from the 2009 version.

cell wall↗
DOE OSTI2020

Locating Methyl-Etherified and Methyl-Esterified Uronic Acids in the Plant Cell Wall Pectic Polysaccharide Rhamnogalacturonan II

Rhamnogalacturonan II (RG-II) is a structurally complex pectic polysaccharide that exists as a borate ester cross-linked dimer in the cell walls of all vascular plants. The glycosyl sequence of RG-II is largely conserved, but there is evidence that galacturonic acid (GalA) methyl etherification and glucuronic acid (GlcA) methyl esterification vary in the A sidechain across plant species. Methyl esterification of the galacturonan backbone has also been reported but not confirmed. Here we describe a new procedure, utilizing aq. sodium borodeuteride (NaBD4)-reduced RG-II, to identify the methyl esterification status of backbone GalAs. Our data suggest that up to two different GalAs are esterified in the RG-II backbone. We also adapted a procedure based on methanolysis and NaBD4 reduction to identify 3-, 4-, and 3,4-O-methyl GalA in RG-II. These data, together with matrix-assisted laser desorption/ionization–time-of-flight mass spectrometry (MALDI-TOF) MS analysis of sidechain A generated from selected RG-IIs and their NaBD4-reduced counterparts, suggest that methyl etherification of the ß-linked GalA and methyl esterification of the GlcA are widespread. Nevertheless, the extent of these modifications varies between plant species. Our analysis of the sidechain B glycoforms in RG-II from different dicots and nonpoalean monocots suggests that this sidechain has a minimum structure of an O-acetylated hexasaccharide (Ara-[MeFuc]-Gal-AceA-Rha-Api-). To complement these studies, we provide further evidence showing that dimer formation and stability in vitro is cation and borate dependent. Taken together, our data further refine the primary sequence and sequence variation of RG-II and provide additional insight into dimer stability and factors controlling dimer self-assembly.

BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

A Paris-Edinburgh Cell for High-Pressure and High-Temperature Structure Studies on Silicate Liquids Using Monochromatic Synchrotron Radiation

A Paris-Edinburgh press combined with a multi-channel collimator assembly has been commissioned at the GeoSoilEnviro Center for Advanced Radiation Sources (GSECARS) beamline for monochromatic X-ray scattering, with an emphasis on studying low-Z liquids, especially silicate liquids at high pressure. The Paris-Edinburgh press is mounted on a general-purpose diffractometer, with a pixel array detector mounted on the detector arm. The incident monochromatic undulator beam with energies up to 60 keV is focused both horizontally and vertically to a beam size about 30 &times; 30 &micro;m. With this setup, background scattering from the surrounding pressure media is completely removed at 2&theta; angles above 10&deg; for samples larger than 1.05 mm in diameter. Thirty minutes is typically sufficient to collect robust X-ray scattering signals from a 1.6 mm diameter amorphous silicate sample. Cell assemblies for the standard Paris-Edinburgh anvils have been developed and pressures and temperatures up to 7 GPa and 2300 K, respectively, have been maintained steadily over hours. We have also developed a cupped-toroidal Drickamer anvil to further increase pressure and temperature capabilities. The cupped-toroidal Drickamer anvil combines features of a modified Drickamer anvil and the traditional Paris-Edinburgh anvil. Pressures up to 12 GPa have been generated at temperatures up to 2100 K.

58 GEOSCIENCES↗
DOE OSTI2021

Enhancing Oxygen Reduction Activity and Cr Tolerance of Solid Oxide Fuel Cell Cathodes by a Multiphase Catalyst Coating

Intermediate temperature solid oxide fuel cells (IT-SOFCs) are cost-effective and efficient energy conversion systems. Here, the sluggish oxygen reduction reaction (ORR) and the degradation of cathodes are critical challenges to the commercialization of IT-SOFCs. Here, a highly efficient multiphase (MP) catalyst coating, consisting of Ba 1–x Co 0.7 Fe 0.2 Nb 0.1 O 3–δ (BCFN) and BaCO 3 , to enhance the ORR activity and durability of the state-of-the-art lanthanum strontium cobalt ferrite (La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3–δ , LSCF) cathode is reported. The conformal MP catalyst-coated LSCF cathode shows a polarization resistance (R p ) of 0.048 Ω cm 2 at 650 °C, about one order of magnitude smaller than that of the bare LSCF. In an accelerated Cr-poisoning test, the degradation rate of the catalyst-coated LSCF electrode is 10 –3 Ω cm 2 h –1 (0.59% h –1 ) over 200 h, only one fifth of the degradation rate of the bare LSCF electrode at 750 °C. In addition, anode-supported single cells with the MP catalyst-coated LSCF cathode show a dramatically enhanced peak power density (1.4 W cm –2 vs 0.67 W cm –2 at 750 °C) and increased durability against Cr and H 2 O. Both experimental results and density functional theory-based calculations indicate that the BCFN phase improves the ORR activity while the BaCO 3 phase enhances the stability of the LSCF cathode.

solid oxide fuel cells↗
DOE OSTI2019

A 3D Lithiophilic Mo 2 N–Modified Carbon Nanofiber Architecture for Dendrite–Free Lithium–Metal Anodes in a Full Cell

The pursuit for high-energy-density batteries has inspired the resurgence of metallic lithium (Li) as a promising anode, yet its practical viability is restricted by the uncontrollable Li dendrite growth and huge volume changes during repeated cycling. Herein, a new 3D framework configured with Mo 2 N-mofidied carbon nanofiber (CNF) architecture is established as a Li host via a facile fabrication method. The lithiophilic Mo 2 N acts as a homogeneously pre-planted seed with ultralow Li nucleation overpotential, thus spatially guiding a uniform Li nucleation and deposition in the matrix. The conductive CNF skeleton effectively homogenizes the current distribution and Li-ion flux, further suppressing Li-dendrite formation. As a result, the 3D hybrid Mo 2 N@CNF structure facilitates a dendrite-free morphology with greatly alleviated volume expansion, delivering a significantly improved Coulombic efficiency of ≈99.2% over 150 cycles at 4 mA cm –2 . Symmetric cells with Mo 2 N@CNF substrates stably operate over 1500 h at 6 mA cm –2 for 6 mA h cm –2 . Furthermore, full cells paired with LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NMC811) cathodes in conventional carbonate electrolytes achieve a remarkable capacity retention of 90% over 150 cycles. Finally, this work sheds new light on the facile design of 3D lithiophilic hosts for dendrite-free lithium-metal anodes.

25 ENERGY STORAGE↗
DOE OSTI2016

Investigation of Oxygen Reduction Activity of Catalysts Derived from Co and Co/Zn Methyl-Imidazolate Frameworks in Proton Exchange Membrane Fuel Cells

We demonstrated that the oxygen reduction reaction (ORR) activity over the catalysts derived from pyrolyzed cobalt zeolitic imidazolate frameworks depends strongly on the imidazole ligand structure and cobalt content. The activity and durability of these catalysts were tested in the proton exchange membrane fuel cell for the first time. The membrane electrode assembly containing a catalyst derived from Co/Zn bimetallic ZIF at cathode achieved an open circuit voltage of 0.93 V, a current density of 28 mA cm-2 at 0.8 ViR-free and a peak power density of 374 mW cm-2.

electrocatalysts↗