Tuning reactivity layer-by-layer: formic acid activation on Ag/Pd(111)
Modified electronic structure of Ag monolayer on Pd(111) enhances reactivity of Ag towards formic acid.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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Replication Data for: Tuning reactivity layer-by-layer: formic acid activation on Ag/Pd(111)
The data underlying this published work have been made publicly available in this repository as part of the IMASC Data Management Plan. This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573.
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Fabrication of thin-film electronic devices with non-destructive wafer reuse
Thin-film electronic devices such as LED devices and field effect transistor devices are fabricated using a non-destructive epitaxial lift-off technique that allows indefinite reuse of a growth substrate. The method includes providing an epitaxial protective layer on the growth substrate and a sacrificial release layer between the protective layer and an active device layer. After the device layer is released from the growth substrate, the protective layer is selectively etched to provide a newly exposed surface suitable for epitaxial growth of another device layer. The entire thickness of the growth substrate is preserved, enabling continued reuse. Inorganic thin-film device layers can be transferred to a flexible secondary substrate, enabling formation of curved inorganic optoelectronic devices.
Forrest, Stephen R.↗
Highly Durable and Active Pt/Sb-Doped SnO 2 Oxygen Reduction Reaction Electrocatalysts Produced by Atomic Layer Deposition
Platinum supported on mixed-metal oxides (MMOs) are a class of active and durable cathode catalysts for proton exchange membrane fuel cell (PEMFC) due to a combination of the high oxidative stability of the supports and strong-metal-support interactions (SMSI) that enable them to exceed the activity of Pt/C. Herein, we solve a significant remaining challenge with Pt/MMO systems, namely the relatively low surface area and porosity. This is achieved by dispersing nearly-uniform Pt clusters using atomic layer deposition (ALD) on highly conductive (6.2 S/cm) and stable antimony doped tin dioxide (ATO) support. ALD-Pt/ATO exhibited significantly higher electrochemically active surface area (ECSA) (74 m 2 /g) and oxygen reduction reaction (ORR) catalytic activity (102 mA/mg Pt at 0.9 V vs. RHE) compared to Pt/ATO synthesized using ethylene glycol (ECSA=31 m 2 /g Pt , mass activity=52 mA/mg Pt at 0.9 V vs. RHE) and formic acid reduction methods (ECSA=28 m 2 /g Pt , mass activity=46 mA/mg Pt at 0.9 V vs. RHE). Further characterization showed that wet chemical methods resulted in poorer Pt particle dispersion, poor control over Pt particle size distribution and chemical degradation of the support (during Pt deposition). Given the near-ideal Pt particle size distribution of the ALD-Pt/ATO, particle size growth and loss of ECSA was found to be minimal over the course of rigorous potential cycling. Thus, after 10,000 potential cycles between 1V and 1.5V vs. RHE, ALD-Pt/ATO and other Pt/ATOs were found to retain 100% of their initial ECSA compared to 57.6% retention for Pt/C. Upon testing in a H 2 /air PEMFC, following 1,000 potential cycles, the change in ALD-Pt/ATO performance was negligible while Pt/C exhibited a 68.2% loss of initial peak power density. Thus, ALD-Pt/ATO is an active and highly durable ORR electrocatalyst in PEMFCs under start-up-shut down conditions.
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Alkali metal-sulfur secondary battery containing cathode material particulates
Provided is a rechargeable alkali metal-sulfur cell comprising an anode active material layer, an electrolyte, and a cathode active material layer comprising multiple particulates, wherein at least one of the particulates comprises one or a plurality of sulfur-containing material particles being embraced or encapsulated by a thin layer of a conductive sulfonated elastomer composite having from 0.01% to 50% by weight of a conductive reinforcement material dispersed in a sulfonated elastomeric matrix material, wherein the conductive reinforcement material is selected from graphene sheets, carbon nanotubes, carbon nanofibers, metal nanowires, conductive polymer fibers, or a combination thereof and the composite has a recoverable tensile strain from 2% to 500%, a lithium ion conductivity from 10−7 S/cm to 5×10−2 S/cm, and a thickness from 0.5 nm to 10 μm. This battery exhibits an excellent combination of high sulfur content, high sulfur utilization efficiency, high energy density, and long cycle life.
Zhamu, Aruna↗
Improving intrinsic oxygen reduction activity and stability: Atomic layer deposition preparation of platinum-titanium alloy catalysts
Improved activity and stability Pt-based catalysts for the oxygen reduction reaction (ORR) are needed to perpetuate the deployment of polymer electrolyte fuel cells (PEFCs) in the transportation sector. In this study, we use atomic layer deposition of TiO 2 and Pt coupled with thermal reductive annealing to prepare Pt 3 Ti electrocatalysts. The atomic level synthetic control resulted in Pt 3 Ti nanoparticles with high ORR performance, including a mass activity of 1.84 A/mg Pt and excellent electrochemical stability. The Pt 3 Ti nanoparticles show excellent specific activity — 5.3-fold higher than commercial Pt/C and 3-fold higher than polycrystalline Pt, exceeding the performance of any PtTi catalysts reported to date. Combined experimental and computational efforts indicate that Pt enrichment on the Pt 3 Ti enhances the activity, and the intrinsic stability of the Pt 3 Ti phase provides durability. Subsequently, this knowledge, along with the facile fabrication of alloys by atomic layer deposition, can be leveraged to designed improved performance catalysts.
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Electrolyte Immersion Increases Photoconductivity in a Model Polymer Photocathode
Immersing polymer solar cells in aqueous electrolyte for photoelectrochemical (PEC) hydrogen production is likely to cause photophysical changes that could present both challenges and opportunities for engineering functional and durable devices. Herein we study the bulk heterojunction blend poly(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-b:4,5-b']dithiophene-2,6-diyl)-alt-(2-(((2-ethylhexyl)oxy)carbonyl)-3-fluorothieno[3,4-b]thiophene-4,6-diyl):poly(N,N'-di(2-octyldodecyl)naphthalene-1,8:4,5-bis(dicarboximide)-2,6-diyl)-alt-(2,2-bithiophene-5,5'-diyl) (PTB7-Th:N2200) excited-state dynamics in electrolyte from femtosecond to millisecond time scales using pump-probe microwave conductivity and absorption spectroscopy. While the blend swells very little, electrolyte exposure increases the microwave-frequency mobility and possibly the yield of photogenerated charges while also decreasing crystallinity. These results indicate an enhancement in key performance metrics, implying that any limitations on the performance of PEC test devices do not arise from active layer-electrolyte interactions. For the PTB7-Th:N2200 blend or similar photocathode systems, our results indicate that improving the interfacial kinetics and/or the carrier lifetime should be prioritized, not protecting the active layer from the electrolyte. Since this observation may not be universal to all polymer systems, future research should focus on identifying their limiting photophysical processes. electrolyte.
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Impacts of Arctic Shrubs on Root Traits and Belowground Nutrient Cycles Across a Northern Alaskan Climate Gradient
Deciduous shrubs are expanding across the graminoid-dominated nutrient-poor arctic tundra. Absorptive root traits of shrubs are key determinants of nutrient acquisition strategy from tundra soils, but the variations of shrub root traits within and among common shrub genera across the arctic climatic gradient are not well resolved. Consequently, the impacts of arctic shrub expansion on belowground nutrient cycling remain largely unclear. Here, we collected roots from 170 plots of three commonly distributed shrub genera ( Alnus , Betula , and Salix ) and a widespread sedge ( Eriophorum vaginatum ) along a climatic gradient in northern Alaska. Absorptive root traits that are relevant to the strategy of plant nutrient acquisition were determined. The influence of aboveground dominant vegetation cover on the standing root biomass, root productivity, vertical rooting profile, as well as the soil nitrogen (N) pool in the active soil layer was examined. We found consistent root trait variation among arctic plant genera along the sampling transect. Alnus and Betula had relatively thicker and less branched, but more frequently ectomycorrhizal colonized absorptive roots than Salix , suggesting complementarity between root efficiency and ectomycorrhizal dependence among the co-existing shrubs. Shrub-dominated plots tended to have more productive absorptive roots than sedge-dominated plots. At the northern sites, deep absorptive roots (>20 cm depth) were more frequent in birch-dominated plots. We also found shrub roots extensively proliferated into the adjacent sedge-dominated plots. The soil N pool in the active layer generally decreased from south to north but did not vary among plots dominated by different shrub or sedge genera. Our results reveal diverse nutrient acquisition strategies and belowground impacts among different arctic shrubs, suggesting that further identifying the specific shrub genera in the tundra landscape will ultimately provide better predictions of belowground dynamics across the changing arctic.
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Unlocking anionic redox activity in O3-type sodium 3 d layered oxides via Li substitution
Sodium ion batteries, because of their sustainability attributes, could be an attractive alternative to Li-ion technology for specific applications. However, it remains challenging to design high energy density and moisture stable Na-based positive electrodes. Here, we report an O3-type NaLi 1/3 Mn 2/3 O 2 phase showing anionic redox activity, obtained through a ceramic process by carefully adjusting synthesis conditions and stoichiometry. This phase shows a sustained reversible capacity of 190 mAh g -1 that is rooted in cumulative oxygen and manganese redox processes as deduced by combined spectroscopy techniques. Unlike many other anionic redox layered oxides so far reported, O3-NaLi 1/3 Mn 2/3 O 2 electrodes do not show discernible voltage fade on cycling. This finding, rationalized by density functional theory, sheds light on the role of inter- versus intralayer 3d cationic migration in ruling voltage fade in anionic redox electrodes. Another practical asset of this material stems from its moisture stability, hence facilitating its handling and electrode processing. Altogether, this work offers future directions towards designing highly performing sodium electrodes for advanced Na-ion batteries.
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Visually undistorted thin film electronic devices
Visually undistorted thin film electronic devices are provided. In one embodiment, a method for producing a thin-film electronic device comprises: opening a scribe in a stack of thin film material layers deposited on a substrate to define an active region and an inactive region of the thin-film electronic device, the stack comprising at least one active semiconductor layer. The active region comprises a non-scribed area of the stack and the inactive region comprises a region of the stack where thin film material was removed by the scribe. The method further comprises depositing at least one scribe fill material into a gap opened by the scribe. The scribe fill material has embedded therein one or more coloring elements that alter an optical characteristics spectrum of the inactive region to obtain an optical characteristics spectrum of the active region within a minimum perceptible difference for an industry defined standard observer.
Hammond, Scott R.↗
Visually undistorted thin film electronic devices
Visually undistorted thin film electronic devices are provided. In one embodiment, a method for producing a thin-film electronic device comprises: opening a scribe in a stack of thin film material layers deposited on a substrate to define an active region and an inactive region of the thin-film electronic device, the stack comprising at least one active semiconductor layer. The active region comprises a non-scribed area of the stack and the inactive region comprises a region of the stack where thin film material was removed by the scribe. The method further comprises depositing at least one scribe fill material into a gap opened by the scribe. The scribe fill material has embedded therein one or more coloring elements that alter an optical characteristics spectrum of the inactive region to obtain an optical characteristics spectrum of the active region within a minimum perceptible difference for an industry defined standard observer.
Hammond, Scott R.↗
Visually undistorted thin film electronic devices
Visually undistorted thin film electronic devices are provided. In one embodiment, a method for producing a thin-film electronic device comprises: opening a scribe in a stack of thin film material layers deposited on a substrate to define an active region and an inactive region of the thin-film electronic device, the stack comprising at least one active semiconductor layer. The active region comprises a non-scribed area of the stack and the inactive region comprises a region of the stack where thin film material was removed by the scribe. The method further comprises depositing at least one scribe fill material into a gap opened by the scribe. The scribe fill material has embedded therein one or more coloring elements that alter an optical characteristics spectrum of the inactive region to obtain an optical characteristics spectrum of the active region within a minimum perceptible difference for an industry defined standard observer.
Hammond, Scott R.↗
Validation of Simulation Models for Wall-Connected Scrape off Layer Currents during MHD Activity in the HBT-EP Tokamak
This is the final report for the DOE award DE-SC0021657, titled “Validation of Simulation Models for Wall-Connected Scrape off Layer Currents during MHD Activity in the HBT-EP Tokamak” for the period September 1, 2020 – April 30, 2025. This award is part of a broader collaborative project, which supported training of a PhD student at Columbia University under the joint supervision of Dr. Levesque and Dr. Hansen (on award DE-SC0021325). The award supported research into computational models for plasma and 3D conducting structures in the vicinity relevant to tokamak disruptions and other mode activity (eg. RWMs) using the NIMROD and PSI-Tet codes. Additional detail on progress in support of these tasks is provided below.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Validation of Simulation Models for Wall-Connected Scrape off Layer Currents during MHD Activity in the HBT-EP Tokamak (Final Report)
This is the final report for the DOE award DE-SC0021325, titled “Validation of Simulation Models for Wall-Connected Scrape off Layer Currents during MHD Activity in the HBT-EP Tokamak” for the period September 1, 2020 – May 31, 2023. This award is part of a broader collaborative project, which supported training of a PhD student at Columbia University under the joint supervision of Dr. Hansen and Columbia project members. The award supported research into computational models for plasma and 3D conducting structures in the vicinity relevant to tokamak disruptions and other mode activity (eg. RWMs) using the NIMROD, and PSI-Tet, codes.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
High resistivity iron-based, thermally stable magnetic material for on-chip integrated inductors
An on-chip magnetic structure includes a palladium activated seed layer and a substantially amorphous magnetic material disposed onto the palladium activated seed layer. The substantially amorphous magnetic material includes nickel in a range from about 50 to about 80 atomic % (at. %) based on the total number of atoms of the magnetic material, iron in a range from about 10 to about 50 at. % based on the total number of atoms of the magnetic material, and phosphorous in a range from about 0.1 to about 30 at. % based on the total number of atoms of the magnetic material. The magnetic material can include boron in a range from about 0.1 to about 5 at. % based on the total number of atoms of the magnetic material.
Deligianni, Hariklia↗
Tunable graphene-based infrared reflectance filter having patterned nanoantenna layer and unpatterned graphene layer
An actively tunable optical filter can control the amplitude of reflected infrared light. The filter exploits the dependence of the excitation energy of plasmons in a continuous and unpatterned sheet of graphene, on the Fermi-level, which can be controlled by conventional electrostatic gating. An exemplary filter enables simultaneous modification of two distinct spectral bands whose positions are dictated by the device geometry and graphene plasmon dispersion. Within these bands, the reflected amplitude can be varied by over 15% and resonance positions can be shifted by over 90 cm−1. Electromagnetic simulations verify that tuning arises through coupling of incident light to graphene plasmons by a nanoantenna grating structure. Importantly, the tunable range is determined by a combination of graphene properties, device structure, and the surrounding dielectrics, which dictate the plasmon dispersion. Thus, the underlying design is applicable across a broad range of infrared frequencies.
Beechem, III, Thomas Edwin↗
A detailed study of interpretability of deep neural network based top taggers
Abstract Recent developments in the methods of explainable artificial intelligence (XAI) allow researchers to explore the inner workings of deep neural networks (DNNs), revealing crucial information about input–output relationships and realizing how data connects with machine learning models. In this paper we explore interpretability of DNN models designed to identify jets coming from top quark decay in high energy proton–proton collisions at the Large Hadron Collider. We review a subset of existing top tagger models and explore different quantitative methods to identify which features play the most important roles in identifying the top jets. We also investigate how and why feature importance varies across different XAI metrics, how correlations among features impact their explainability, and how latent space representations encode information as well as correlate with physically meaningful quantities. Our studies uncover some major pitfalls of existing XAI methods and illustrate how they can be overcome to obtain consistent and meaningful interpretation of these models. We additionally illustrate the activity of hidden layers as neural activation pattern diagrams and demonstrate how they can be used to understand how DNNs relay information across the layers and how this understanding can help to make such models significantly simpler by allowing effective model reoptimization and hyperparameter tuning. These studies not only facilitate a methodological approach to interpreting models but also unveil new insights about what these models learn. Incorporating these observations into augmented model design, we propose the particle flow interaction network model and demonstrate how interpretability-inspired model augmentation can improve top tagging performance.
97 MATHEMATICS AND COMPUTING↗
Nanostructured, Targeted Layered Metal Oxides as Active and Selective Heterogeneous Electrocatalysts for Oxygen Evolution
Oxygen evolution reaction (OER) is an important chemical transformation that governs the performance of technologically relevant energy conversion and storage processes, such as electrochemical water splitting in electrolyzers and metal-air batteries. This reaction involves the evolution of oxygen gas from (i) oxygen ions formed from water splitting at high temperatures, (ii) oxygen containing species (i.e., OH, OOH) formed from water splitting at low temperatures, and (iii) metal-oxide discharge products (M x O 2 ) in metal-air batteries. One of the main challenges with OER is that it is catalyzed at low temperatures by noble metal-based electrocatalysts, which are expensive (making this process economically unviable), or at high temperatures by metal-oxide based electrocatalysts that are inefficient and lead to high overpotential losses. Our preliminary results, as well as other results in the literature, show that non-noble metal-based oxide electrocatalysts with layered structures, known as nickelate oxides, exhibit promising OER activity. Nickelate oxides (A 2 MO 4+δ ) belong to the Ruddlesden-Popper series composed of alternating perovskite-like and rocksalt-like layers. They are promising OER electrocatalysts due to their high oxygen transport/exchange properties compared to the state-of-the-art perovskite-type oxides. Unfortunately, these materials are fairly unexplored and little is known about the properties that govern their OER activity. Our preliminary studies, where we combine density functional theory (DFT) calculations, selective synthesis and characterization, show that engineering their nanocrystalline structure can significantly impact their catalytic activity.
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