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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Reaching the Excitonic Limit in 2D Janus Monolayers by In Situ Deterministic Growth

Abstract Named after the two‐faced Roman god of transitions, transition metal dichalcogenide (TMD) Janus monolayers have two different chalcogen surfaces, inherently breaking the out‐of‐plane mirror symmetry. The broken mirror symmetry and the resulting potential gradient lead to the emergence of quantum properties such as the Rashba effect and the formation of dipolar excitons. Experimental access to these quantum properties, however, hinges on the ability to produce high‐quality 2D Janus monolayers. Here, these results introduce a holistic 2D Janus synthesis technique that allows real‐time monitoring of the growth process. This prototype chamber integrates in situ spectroscopy, offering fundamental insights into the structural evolution and growth kinetics, that allow the evaluation and optimization of the quality of Janus monolayers. The versatility of this method is demonstrated by synthesizing and monitoring the conversion of SWSe, SNbSe, and SMoSe Janus monolayers. Deterministic conversion and real‐time data collection further aid in conversion of exfoliated TMDs to Janus monolayers and unparalleled exciton linewidth values are reached, compared to the current best standard. The results offer an insight into the process kinetics and aid in the development of new Janus monolayers with high optical quality, which is much needed to access their exotic properties.

2D materials↗
DOE OSTI2024

Achieving the 1D Atomic Chain Limit in Van der Waals Crystals

Experiments with graphene have demonstrated that 2D van der Waals materials can be stable, robust, and efficiently manipulated at the level of individual atomic planes. However, the stability and manipulation of 1D van der Waals materials and individual atomic chains remains elusive. Here, in this work, the ability to exfoliate and process two representative van der Waals materials containing 1D motifs, namely MoI 3 and Ta 2 Se 8 I, at the scale of individual atomic chains is demonstrated. High‐resolution transmission electron microscopy and atomic force microscopy studies confirm the presence of stable individual atomic chains of MoI 3 at room temperature. It is further shown that 1D van der Waals materials with low exfoliation energy, such as Ta 2 Se 8 I, can be processed with electron beams to achieve suspended individual atomic chains. Ab initio calculations corroborate the findings regarding the cleavage energies and the thermodynamic stability of individual atomic chains in these 1D van der Waals materials. These results demonstrate that the top‐down approach in material processing can be extended to the scale of individual chains.

1D materials↗
DOE OSTI2024

From Fundamental Interfacial Reaction Kinetics to Macroscopic Current–Voltage Characteristics: Case Study of Solid Acid Fuel Cell Limitations and Possibilities

The unique properties of solid acid electrolytes, in particular CsH 2 PO 4 , are in many ways ideal for fuel cell operation. However, the technology is constrained by high cathode overpotentials. Here a simplified cathode geometry is employed to obtain the fundamental electrochemical parameters (exchange current density and charge transfer coefficient) describing the oxygen reduction reaction (ORR) at the CsH 2 PO 4 -Pt-gas interface. The parameters are incorporated into a 1D model of the voltage–current characteristics of realistic SAFC cathodes, which reproduced the measured polarization behavior of such cathodes without recourse to fitting adjustable parameters. Following this validation, the model is utilized to evaluate the impact of changes to cathode properties, microstructure, and operating conditions. Of these, the charge transfer coefficient, measured to have a value of ≈0.6 for ORR on Pt in the SAFC cathode environment, is found to have the greatest impact on power output. Nevertheless, even without material modifications, a combination of microstructural and operational modifications are identified with projected performance metrics meeting Department of Energy targets (0.8 V at 300 mA cm –2 , and peak power density of 1 W cm –2 ), albeit at high Pt loadings. However, the analysis indicates that truly meaningful advances will likely necessitate the discovery of alternative ORR catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nonradiative Recombination via Charge-Transfer-Exciton to Polaron Energy Transfer Limits Photocurrent in Organic Solar Cells

Here, a recombination and exciton loss mechanism is reported in organic solar cells involving energy transfer between charge transfer (CT) excitons and polarons, impacting photocurrent generation, particularly in the near-infrared where polaronic transitions typically reside. This process sets a low-energy cut-off in the external quantum efficiency spectrum of an excitonic donor/acceptor interface, determined by the low-energy polaron absorption peak and the CT state reorganization energy. Furthermore, this process explains the deviation from unity and bias dependence of the CT state's internal quantum efficiency at low photon energies. This process is demonstrated in a variety of systems and it is hypothesized that CT state to polaron energy transfer recombination may be responsible for a share of nonradiative recombination in all organic photovoltaics and can explain numerous experimentally observed device trends regarding photocurrent generation and energy losses. Overall, this work enhances the understanding of photophysical processes in organic materials and allows the design of systems that can avoid this recombination pathway.

14 SOLAR ENERGY↗
DOE OSTI2020

Overcoming Fundamental Limitations in Adsorbent Design: Alkene Adsorption by Non‐porous Copper(I) Complexes

Abstract Purifying alkenes from alkanes requires cryogenic distillation. This consumes energy equivalent to countries of ca. 5 million people. Replacing distillation with adsorption processes would significantly increase energy efficiency. Trade‐offs between kinetics, selectivity, capacity, and heat of adsorption have prevented production of an optimal adsorbent. We report adsorbents that overcome these trade‐offs. [Cu‐Br] 3 and [Cu‐H] 3 are air‐stable trinuclear complexes that undergo reversible solid‐state inter‐molecular rearrangements to produce dinuclear [Cu‐Br⋅(alkene)] 2 and [Cu‐H⋅(alkene)] 2 . The reversible solid‐state rearrangement, confirmed in situ using powder X‐ray diffraction, allows adsorbent design trade‐offs to be overcome, coupling low heat of adsorption (−10 to −17 kJ mol −1 alkene ), high alkene:alkane selectivity (47; 29), and uptake capacity (>2.5 mol alkene mol −1 Cu3 ). Most remarkably, [Cu‐H] 3 displays fast uptake and regenerates capacity within 10 minutes.

Parasar, Devaborniny↗
DOE OSTI2021

Kinetic Limitations in Single‐Crystal High‐Nickel Cathodes

Abstract High‐nickel cathodes attract immense interest for use in lithium‐ion batteries to boost Li‐storage capacity while reducing cost. For overcoming the intergranular‐cracking issue in polycrystals, single‐crystals are considered an appealing alternative, but aggravating concerns on compromising the ionic transport and kinetic properties. We report here a quantitative assessment of redox reaction in single‐crystal LiNi 0.8 Mn 0.1 Co 0.1 O 2 using operando hard X‐ray microscopy/spectroscopy, revealing a strong dependence of redox kinetics on the state of charge (SOC). Specifically, the redox is sluggish at low SOC but increases rapidly as SOC increases, both in bulk electrodes and individual particles. The observation is corroborated by transport measurements and finite‐element simulation, indicating that the sluggish kinetics in single‐crystals is governed by ionic transport at low SOC and may be alleviated through synergistic interaction with polycrystals integrated into a same electrode.

Ge, Mingyuan↗
DOE OSTI2020

Overcoming Fundamental Limitations in Adsorbent Design: Alkene Adsorption by Non-porous Copper(I) Complexes

Purifying alkenes from alkanes requires cryogenic distillation. This consumes energy equivalent to countries of ca. 5 million people. Replacing distillation with adsorption processes would significantly increase energy efficiency. Trade-offs between kinetics, selectivity, capacity, and heat of adsorption have prevented production of an optimal adsorbent. Here, we report adsorbents that overcome these trade-offs. [Cu-Br] 3 and [Cu-H] 3 are air-stable trinuclear complexes that undergo reversible solid-state inter-molecular rearrangements to produce dinuclear [Cu-Br∙(alkene)] 2 and [Cu-H∙(alkene)] 2 . The reversible solid-state rearrangement, confirmed in situ using powder X-ray diffraction, allows adsorbent design trade-offs to be overcome, coupling low heat of adsorption (-10 to -17 kJ mol -1 alkene ), high alkene:alkane selectivity (47; 29), and uptake capacity (>2.5 molalkene mol -1 Cu3 ). Most remarkably, [Cu-H] 3 displays fast uptake and regenerates capacity within 10 minutes.

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

Approaching the Lower Temporal Limit of Laser‐Produced Plasma Sources for Table‐Top Soft X‐Ray NEXAFS Measurements

Abstract The increasing popularity of time‐resolved X‐ray absorption measurements for understanding dynamics in molecular and material systems has led to many advances in table‐top sources for pulsed X‐rays. We report on a table‐top laser‐produced plasma (LPP) source that can perform soft X‐ray (SXR), near‐edge X‐ray absorption fine structure (NEXAFS) measurements using a laser source with 23 ps pulse duration. The spectrometer's key specifications, such as brilliance, resolution, and stability, are characterized against the more commonly used longer‐pulse‐duration LPP sources. The 23 ps laser produced approximately an order of magnitude weaker SXR flux than the 8 ns laser for a higher power density due to the smaller total energy absorbed by the plasma. The increased repetition rate, as well as the use of a high line‐density X‐grating, and a self‐referencing scheme still allowed for NEXAFS measurements of Si 3 N 4 and TiO 2 thin films with 2.5 minute acquisition times, a resolving power of E/ΔE=424, and a signal‐to‐noise ratio of 100. It was observed that degradation of the gas jet nozzle led to long‐term instability of the source, which can be remediated using alternative nozzle designs. This work demonstrates the feasibility of achieving higher temporal resolution in future time‐resolved X‐ray absorption measurements using table‐top LPP sources.

Nimlos, Danika [Division of Chemistry and Chemical↗
DOE OSTI2021

Operational Limits of Redox Metal Oxides Performing Thermochemical Water Splitting

Solar thermochemical hydrogen production is an attractive technology that stores intermittent solar energy in the form of chemical bonds. Efficient operation requires the identification of a redox-active metal oxide (MO x ) material that can achieve high conversion of water to hydrogen at minimal energy input. Water splitting occurs by consecutive reduction and reoxidation reactions of MO x . MO x is reduced to MO x-δ and, in the second step, is reoxidized by water recovering the initial MO x and generate H 2 . The material must reduce at temperatures achievable in concentrated solar receiver/reactors, while maintaining a thermodynamic driving force to split water. At equilibrium, extent of reduction depends on temperature and oxygen partial pressure, and in this analysis, a set of thermodynamic properties, namely, enthalpy and entropy of oxygen vacancy formation, is sufficient to represent MO x . Herein, a method to easily classify materials based on these thermodynamic properties under any condition of oxygen partial pressure and temperature is presented. This method is based on fundamental thermodynamic principles and is applicable for any redox material with known thermodynamic properties. Despite the simplicity of the method, it is believed that this analysis will support future research in targeting thermodynamic properties of redox-active metal oxides.

water splitting↗
DOE OSTI2021

BrazilClim : The overcoming of limitations of pre‐existing bioclimate data

Abstract Species distribution modelling has become instrumental in assessing the influence of environmental conditions on the occurrence or abundance of taxa. The set of environmental layers used for this purpose is a crucial aspect, for which different climate‐based (bioclimatic) datasets have been recently developed. These bioclimatic variables result from combinations of precipitation and temperatures surfaces. Here, we explored both the performance and possibility of improving some of the currently available bioclimatic databases, through an evaluation of the precipitation and temperatures surfaces used to generate them. For this purpose, we used a combination of statistic and graphic approaches. We focused on Brazil, not only due to its natural megadiversity, but also due to its continental size and orographic heterogeneity: an excellent ground for refining methods replicable elsewhere. We found a better match between the climatic data measured on‐field and Tropical Rainfall Measuring Mission (TRMM 3B43 v7) in the case of precipitation, and the surfaces provided by the National Oceanic and Atmospheric Administration (NOAA) in the case of temperatures, sources uncommonly used for species niche modelling. We gauge‐calibrated the best performing surfaces using machine‐learning algorithms and generated corrected surfaces that allowed us to create BrazilClim: a database of bioclimatic variables, based on improved primary surfaces, which will result in more assertive predicted distributions and more actual pictures of the species' ecological requirements for megadiverse Brazil, an approach replicable elsewhere. All primary and bioclimatic surfaces generated for this study may be freely downloaded.

Ramoni‐Perazzi, Paolo↗
DOE OSTI2022

Limitations of reanalysis data for wind power applications

Wind energy resource estimates commonly depend on simulated wind speed profiles generated by reanalysis or weather models due to the lack of long time series measurements with sufficient coverage at relevant heights (roughly 90 m above ground). However, modeled data, including reanalyses, can be noisy and display a wide range of biases and errors, variously attributed to terrain effects, poor coverage of assimilated inputs, and model resolution. Wind generation records, if available at high temporal and geographical resolution, can provide a proxy for wind measurements and allow for evaluation of reanalyses and weather model wind time series. We use a 7-year-long data set of hourly, plant-level generation records from over 100 wind plants across Texas to evaluate two commonly used reanalysis data sets (MERRA2 and ERA5). Additionally, we use 1-year of records (2019) to evaluate an operational, high-resolution regional weather modeling product (HRRR v3). We find that across the region, and across all modeling products, the modeled representation of wind generation (i.e., wind speeds at hub heights passed through a power curve) has relatively small mean errors when aggregated daily, but that accuracy and hourly correlation have a strong diurnal sensitivity. Accuracy and correlation systematically decline through the evening and markedly improve after sunrise. These diurnal patterns persist even in the highest resolution model tested (HRRR v3). We hypothesize the nighttime decline in accuracy is mostly due to poorly represented boundary layer conditions, perhaps related to model representation of stability, while other uncertainties (such as wake effects) play a secondary role.

17 WIND ENERGY↗
DOE OSTI2025

Relations between anomalous dimensions in the Regge limit

We extend the recent formalism developed for computing rapidity anomalous dimension of form factors using unitarity to the problem of high-energy near forward scattering. By combining the factorization of 2 → 2 scattering in the effective field theory (EFT) for Glauber operators with definite signature amplitudes, we derive an expression that relates anomalous dimensions (including Regge trajectories) to cut amplitudes, leading to significant computational simplifications. We demonstrate this explicitly by computing the one and two-loop Regge trajectories. Our formalism can also be used to bootstrap anomalous dimensions of operators not related by symmetries. As an example, we show that the full anomalous dimensions (including both the Regge pole and cut pieces) of the two Glauber exchange anti-symmetric octet operator, can be determined from the anomalous dimension of the single Glauber exchange operator. Many other such relations exist between other color channels at each order in α.

Effective Field Theories↗
DOE OSTI2024

Security of quantum position-verification limits Hamiltonian simulation via holography

We investigate the link between quantum position-verification (QPV) and holography established in [1] using holographic quantum error correcting codes as toy models. By inserting the “temporal” scaling of the AdS metric by hand via the bulk Hamiltonian interaction strength, we recover a toy model with consistent causality structure. This leads to an interesting implication between two topics in quantum information: if position-based verification is secure against attacks with small entanglement then there are new fundamental lower bounds for resources required for one Hamiltonian to simulate another.

AdS-CFT Correspondence↗