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DOE OSTI2026

Ammonolysis with N 2 -diluted NH 3 suppresses Ta( IV ) defects in BaTaO 2 N and enhances photocatalytic water oxidation

BaTaO 2 N stands out among oxynitride photocatalysts because of its ability to capture visible light and to drive the photoelectrochemical water oxidation reaction. However, its solar energy conversion performance is limited by electron–hole recombination at Ta( IV ) defects in the material. These defects are formed by overreduction of the Ta(v) oxide precursor by excess ammonia under the high temperature conditions during ammonolysis. Here we show for the first time that Ta( IV ) defect concentrations can be lowered by conducting the ammonolysis reaction in mixed NH 3 /N 2 gas. The obtained BaTaO 2 N samples crystallize in the cubic CaTiO 3 structure type and form 200–300 nm faceted nanocrystals, based on X-ray diffraction, scanning electron microscopy, and HRTEM. Electron paramagnetic resonance spectra observe the Ta( IV ) defects at g = 1.999 and confirm an 11-fold reduction for the product synthesized in mixed (0.13 : 1.0 vol) NH 3 /N 2 gas, equivalent to 1.14 × 10 16 cm −3 Ta( IV ) ions. This optimized BaTaO 2 N has nearly twice the photocatalytic oxygen evolution activity (AQE of 6.78% at 400 nm) of a reference material made with 1.0 atm ammonia and 78% higher photoelectrochemical water oxidation photocurrent (0.9 mA cm −2 at 1.23 V vs. RHE) under simulated sunlight. According to X-ray photoelectron spectroscopy, remaining Ta( IV ) defects are concentrated in the surface region of the BaTaO 2 N particles, where >50% of all Ta ions are found in the +4 oxidation state. This surface Ta( IV ) population can be directly observed in Vibrating Kelvin Probe Surface Photovoltage Spectra (VK-SPV) via its 1.2–1.4 eV photovoltage onset. Here, it suggests that the surface Ta( IV ) ions contribute empty d-states 0.5–0.7 eV below the BaTaO 2 N conduction band edge. These findings highlight how the energetics and concentrations of Ta( IV ) defects influence the photoelectrochemical water oxidation ability of BaTaO 2 N. Additionally, the work establishes ammonolysis with diluted NH 3 as a new tool to minimize defects in BaTaO 2 N and to raise its solar energy conversion efficiency toward its theoretical limit. Because of its simplicity, the reduced ammonia pressure strategy will likely be applicable to other oxynitrides, which generally suffer from overreduction problems during ammonolysis.

Salmanion, Mahya [University of California, Davis,↗

DOE OSTI2024

Exciton Transport in Perovskite Materials

Halide perovskites have emerged as promising materials for a wide variety of optoelectronic applications, including solar cells, light‐emitting devices, photodetectors, and quantum information applications. In addition to their desirable optical and electronic properties, halide perovskites provide tremendous synthetic flexibility through variation of not only their chemical composition but also their structure and morphology. At the heart of their use in optoelectronic technologies is the interaction of light with electronic excitations in the form of excitons. This review discusses the properties and behavior of excitons in halide perovskite materials, with a particular emphasis on low‐dimensional perovskites and the effects of nanoscale morphology on excitonic behavior. The basic theory of excitonic energy migration in semiconductor nanomaterials is introduced, and novel observations in halide perovskite nanomaterials that have evolved our current understanding are explored. Lastly, many important questions that remain unanswered are presented and exciting emerging directions in low‐dimensional perovskite exciton physics are discussed.

2D materials↗

DOE OSTI2025

Environmental drivers of spatial variation in tropical forest canopy height: Insights from NASA’s GEDI spaceborne LiDAR

Forest canopy height is a fundamental ecosystem property—influencing patterns of forest carbon storage and forest ecosystem responses to climate variability and change. Previous studies have analyzed environmental drivers influencing spatial variation in canopy height at landscape-to-regional scales; however, far less is known about the environmental determinants underlying regional and global scale variation in forest canopy height. Using the canopy height metrics products from Global Ecosystem Dynamics Investigation (GEDI), a space-borne Light Detection and Ranging (LiDAR) instrument specifically designed to characterize forest structure, we analyze the environmental correlates of spatial variation of global tropical forest canopy height. Our study demonstrates that climate, topography, and soil properties account for 75% of the variation in tropical forest canopy height. Elevation, dry season length, and solar radiation are the most important drivers in determining canopy height both locally and regionally. These results emphasize the vulnerability of tropical forest structure to ongoing changes in the earth’s climate and provide a valuable empirical baseline for tropical forest management.

Science & Technology - Other Topics↗

DOE OSTI2024

Improved constraints on hematite refractive index for estimating climatic effects of dust aerosols

Abstract Uncertainty in desert dust composition poses a big challenge to understanding Earth’s climate across different epochs. Of particular concern is hematite, an iron-oxide mineral dominating the solar absorption by dust particles, for which current estimates of absorption capacity vary by over two orders of magnitude. Here, we show that laboratory measurements of dust composition, absorption, and scattering provide valuable constraints on the absorption potential of hematite, substantially narrowing its range of plausible values. The success of this constraint is supported by results from an atmospheric transport model compared with station-based measurements. Additionally, we identify substantial bias in simulating hematite abundance in dust aerosols with current soil mineralogy descriptions, underscoring the necessity for improved data sources. Encouragingly, the next-generation imaging spectroscopy remote sensing data hold promise for capturing the spatial variability of hematite. These insights have implications for enhancing dust modeling, thus contributing to efforts in climate change mitigation and adaptation.

Environmental Sciences & Ecology↗

DOE OSTI2024

Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic‐Hexagonal Phase Transition

Abstract The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS 2 and WS 2 . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit‐cell parameters of a new phase of pentlandite, sulfur‐vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non‐nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Chemistry↗

DOE OSTI2026

Hybrid Power Purchase Agreements for Flexible 24/7 Energy Delivery – A Comprehensive Review of Current Practices and Research Pathways

Power Purchase Agreements (PPAs) are becoming increasingly preferred among large energy consumers, such as data centers, to secure cost-effective energy and meet accelerating demand growth. Traditionally, variable renewable energy (VRE)-based PPAs operate on a pay-as-produced basis, balancing supply and demand for a relatively longer duration (e.g., annually). However, the focus is shifting toward matching supply and demand on an hourly basis to fully meet energy needs. This shift requires the integration of flexible energy resources, such as hydropower, thermal generation, and energy storage, to complement VRE sources like wind and solar, forming the foundation for 24/7 PPA. This work contributes by: (i) reviewing emerging market trends and current practices in PPA procurement, supported by data on PPA prices and technology portfolios; (ii) synthesizing the existing literature on modeling approaches for contract pricing, quantities, hybrid resource procurement, and risk management in 24/7 PPA design, while identifying key research gaps; and (iii) proposing an integrated 24/7 PPA design framework along with two contracting mechanisms from the perspectives of both PPA providers and consumers. The proposed framework highlights critical modeling challenges, risk-allocation issues, and future research opportunities for 24/7 PPA design.

24/7↗

DOE OSTI2023

Optimizing Renewable Ammonia Production for a Sustainable Fertilizer Supply Chain Transition

Local renewable ammonia production using electrolytic hydrogen is an emerging approach to alleviate emissions attributed to synthetic nitrogen fertilizer production while also insulating against fluctuations in fertilizer prices and mitigating transportation costs and emissions. However, replacing ammonia currently produced using fossil fuels will not be immediate. To this end, we develop a supply chain transition model, which first optimizes the design and hourly operation of new renewable ammonia facilities to minimize production costs and then optimizes the annual installation timing, production scale, and location of these new renewable facilities along with ammonia transportation to meet county resolution demands. The objective is to augment and eventually replace conventional ammonia market imports in an economically competitive manner. We performed a case study for Minnesota's ammonia supply chain and found that a full transition to in-state renewable production by 2032 is optimal. This is incentivized by the U.S. federal government's clean hydrogen production credits. This transition results in 99 % reduction in carbon intensity along with stable supply costs below $475 per metric tonne. New renewable production facilities are an order of magnitude smaller than existing conventional plants. They use both wind and solar resources and operate dynamically to minimize expensive battery and hydrogen storage capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Abstract The interaction of condensed phase systems with external electric fields is of major importance in a myriad of processes in nature and technology, ranging from the field-directed motion of cells (galvanotaxis), to geochemistry and the formation of ice phases on planets, to field-directed chemical catalysis and energy storage and conversion systems including supercapacitors, batteries and solar cells. Molecular simulation in the presence of electric fields would give important atomistic insight into these processes but applications of the most accurate methods such as ab-initio molecular dynamics (AIMD) are limited in scope by their computational expense. Here we introduce Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) to push back the accessible time and length scales of such simulations. We demonstrate that important dielectric properties of liquid water including the field-induced relaxation dynamics, the dielectric constant and the field-dependent IR spectrum can be machine learned up to surprisingly high field strengths of about 0.2 V Å −1 without loss in accuracy when compared to ab-initio molecular dynamics. This is remarkable because, in contrast to most previous approaches, the two neural networks on which PNNP MD is based are exclusively trained on molecular configurations sampled from zero-field MD simulations, demonstrating that the networks not only interpolate but also reliably extrapolate the field response. PNNP MD is based on rigorous theory yet it is simple, general, modular, and systematically improvable allowing us to obtain atomistic insight into the interaction of a wide range of condensed phase systems with external electric fields.

Science & Technology - Other Topics↗

DOE OSTI2025

Proximal remote sensing: an essential tool for bridging the gap between high‐resolution ecosystem monitoring and global ecology

Summary A new proliferation of optical instruments that can be attached to towers over or within ecosystems, or ‘proximal’ remote sensing, enables a comprehensive characterization of terrestrial ecosystem structure, function, and fluxes of energy, water, and carbon. Proximal remote sensing can bridge the gap between individual plants, site‐level eddy‐covariance fluxes, and airborne and spaceborne remote sensing by providing continuous data at a high‐spatiotemporal resolution. Here, we review recent advances in proximal remote sensing for improving our mechanistic understanding of plant and ecosystem processes, model development, and validation of current and upcoming satellite missions. We provide current best practices for data availability and metadata for proximal remote sensing: spectral reflectance, solar‐induced fluorescence, thermal infrared radiation, microwave backscatter, and LiDAR. Our paper outlines the steps necessary for making these data streams more widespread, accessible, interoperable, and information‐rich, enabling us to address key ecological questions unanswerable from space‐based observations alone and, ultimately, to demonstrate the feasibility of these technologies to address critical questions in local and global ecology.

Plant Sciences↗

DOE OSTI2024

The Active Asteroids Citizen Science Program: Overview and First Results

Abstract We present the Citizen Science program Active Asteroids and describe discoveries stemming from our ongoing project. Our NASA Partner program is hosted on the Zooniverse online platform and launched on 2021 August 31, with the goal of engaging the community in the search for active asteroids—asteroids with comet-like tails or comae. We also set out to identify other unusual active solar system objects, such as active Centaurs, active quasi-Hilda asteroids (QHAs), and Jupiter-family comets (JFCs). Active objects are rare in large part because they are difficult to identify, so we ask volunteers to assist us in searching for active bodies in our collection of millions of images of known minor planets. We produced these cutout images with our project pipeline that makes use of publicly available Dark Energy Camera data. Since the project launch, roughly 8300 volunteers have scrutinized some 430,000 images to great effect, which we describe in this work. In total, we have identified previously unknown activity on 15 asteroids, plus one Centaur, that were thought to be asteroidal (i.e., inactive). Of the asteroids, we classify four as active QHAs, seven as JFCs, and four as active asteroids, consisting of one main-belt comet (MBC) and three MBC candidates. We also include our findings concerning known active objects that our program facilitated, an unanticipated avenue of scientific discovery. These include discovering activity occurring during an orbital epoch for which objects were not known to be active, and the reclassification of objects based on our dynamical analyses.

Astronomy & Astrophysics↗

DOE OSTI2025

From Pollutant Removal to Renewable Energy: MoS2-Enhanced P25-Graphene Photocatalysts for Malathion Degradation and H2 Evolution

The widespread presence of pesticides—especially malathion—in aquatic environments presents a major obstacle to conventional remediation strategies, while the ongoing global energy crisis underscores the urgency of developing renewable energy sources such as hydrogen. In this context, photocatalytic water splitting emerges as a promising approach, though its practical application remains limited by poor charge carrier dynamics and insufficient visible-light utilization. Herein, we report the design and evaluation of a series of TiO2-based ternary nanocomposites comprising commercial P25 TiO2, reduced graphene oxide (rGO), and molybdenum disulfide (MoS2), with MoS2 loadings ranging from 1% to 10% by weight. The photocatalysts were fabricated via a two-step method: hydrothermal integration of rGO into P25 followed by solution-phase self-assembly of exfoliated MoS2 nanosheets. The composites were systematically characterized using X-ray diffraction (XRD), Raman spectroscopy, transmission electron microscopy (TEM), UV-Vis diffuse reflectance spectroscopy (DRS), and photoluminescence (PL) spectroscopy. Photocatalytic activity was assessed through two key applications: the degradation of malathion (20 mg/L) under simulated solar irradiation and hydrogen evolution from water in the presence of sacrificial agents. Quantification was performed using UV-Vis spectroscopy, gas chromatography–mass spectrometry (GC-MS), and thermal conductivity detection (GC-TCD). Results showed that the integration of rGO significantly enhanced surface area and charge mobility, while MoS2 served as an effective co-catalyst, promoting interfacial charge separation and acting as an active site for hydrogen evolution. Nearly complete malathion degradation (~100%) was achieved within two hours, and hydrogen production reached up to 6000 µmol g−1 h−1 under optimal MoS2 loading. Notably, photocatalytic performance declined with higher MoS2 content due to recombination effects. Overall, this work demonstrates the synergistic enhancement provided by rGO and MoS2 in a stable P25-based system and underscores the viability of such ternary nanocomposites for addressing both environmental remediation and sustainable energy conversion challenges.

Chemistry↗

DOE OSTI2024

Utilities Perspective on Protection Challenges with High IBR Penetration

Utilities have seen rapid increase in Solar, Wind, and Battery Energy Storage Resources that interconnect to their electric system through Inverters. Inverter-Based Resources (IBRs) have fault current characteristics that are unlike the fault current response of traditional rotating-machine-based generators, which is well known and repeatable. IBR’s non-traditional fault current behavior is due to the IBR control scheme, which is configured to provide a clean AC output but also protect the inverter’s sensitive power electronics devices from damage, one source of which is overcurrent. This results in low fault current magnitude, low or no negative sequence current injection, the variability of sequence component currents, the variability of voltage with respect to current angles, and the lack of inertia. The control scheme also results in a fault current response that can vary between manufactures and between models of the same manufacturer. High penetration of IBRs can adversely affect the protection schemes applied in areas with high penetration of IBRs. With the proliferation of IBRs, utilities are finding out that conventional protection schemes are not adequately equipped to protect the electric systems. This is mainly because the existing protection elements and practices have been designed based on the fault current response of conventional rotating machines. In several cases, the available literature does not provide any clear solution for the issues when the protection scheme does not operate properly near IBRs. This presentation identifies various protection challenges due to IBRs that industry is facing, from the utility perspective. Instead of facing on one issue, we are looking broadly on all the challenges that system protection has experienced with high penetration of IBRs. Based on the IBR response from various utilities during real fault events and gathering perspective from different utility SMEs via questionnaire, the presentation summarizes on gathered data and internal experiences.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Radiation-induced alteration of apatite on the surface of Mars: first in situ observations with SuperCam Raman onboard Perseverance

Abstract Planetary exploration relies considerably on mineral characterization to advance our understanding of the solar system, the planets and their evolution. Thus, we must understand past and present processes that can alter materials exposed on the surface, affecting space mission data. Here, we analyze the first dataset monitoring the evolution of a known mineral target in situ on the Martian surface, brought there as a SuperCam calibration target onboard the Perseverance rover. We used Raman spectroscopy to monitor the crystalline state of a synthetic apatite sample over the first 950 Martian days (sols) of the Mars2020 mission. We note significant variations in the Raman spectra acquired on this target, specifically a decrease in the relative contribution of the Raman signal to the total signal. These observations are consistent with the results of a UV-irradiation test performed in the laboratory under conditions mimicking ambient Martian conditions. We conclude that the observed evolution reflects an alteration of the material, specifically the creation of electronic defects, due to its exposure to the Martian environment and, in particular, UV irradiation. This ongoing process of alteration of the Martian surface needs to be taken into account for mineralogical space mission data analysis.

Science & Technology - Other Topics↗