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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

2D Covalent Organic Frameworks with an Incorporated Manganese Complex for Light Driven Carbon Dioxide Reduction

Covalent organic frameworks (COFs) have emerged as a novel class of crystalline porous photocatalytic materials due to their unique properties such as large surface area, tunable porosity, and rigid structure. Here in this work, we report the direct incorporation of a manganese CO 2 molecular catalyst (MC) into COFs (Mn-TTA-COF) and the evaluation of its capability as photocatalyst for visible light driven CO 2 reduction to form CO. We found that the photocatalytic activity of Mn-TTA-COF is quite low, which mainly results from the elimination of the CO ligand in the Mn MC upon light illumination, rendering its short duration in the catalytic reaction. While this is a central concern for the further use Mn-TTA-COF as a CO 2 reduction catalyst, here we found that the stability and efficiency of Mn MC is largely enhanced after being incorporated into COFs with respect to its homogeneous version, suggesting the capability of COFs as heterogeneous platform to incorporate MC and improve the catalytic performance of MC. Moreover, transient absorption spectroscopic studies show that the intramolecular charge transfer lifetime of the Mn-incorporated COF is longer than that in the parent COF, which suggests that charge separation (CS) may occur from the parent COF to the Mn moiety. These results together suggest that COFs may show promise as a platform for creating next-generation photocatalysts with a built-in photosensitizer and MC, which can facilitate CS and enhance the stability and efficiency of the incorporated MC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

The Significance of the 'Insignificant': Non-covalent Interactions in CO 2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

With energy shortages and excessive CO 2 emissions driving climate change, converting CO 2 into high-value-added products offers a promising solution for carbon recycling. We investigate CO 2 reduction reactions (CO2RR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CO 2 RR, without altering the overall reaction pathway. Further, our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C 1 products, including HCOOH, HCHO, CH 3 OH, and CH 4 , while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO 2 reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A clip-based protocol for breast boost radiotherapy provides clear target visualisation and demonstrates significant volume reduction over time

The clinical target volume (CTV) for early stage breast cancer is difficult to clearly identify on planning computed tomography (CT) scans. Surgical clips inserted around the tumour bed should help to identify the CTV, particularly if the seroma has been reabsorbed, and enable tracking of CTV changes over time. A surgical clip-based CTV delineation protocol was introduced. CTV visibility and its post-operative shrinkage pattern were assessed. The subjects were 27 early stage breast cancer patients receiving post-operative radiotherapy alone and 15 receiving post-operative chemotherapy followed by radiotherapy. The radiotherapy alone (RT/alone) group received a CT scan at median 25 days post-operatively (CT1rt) and another at 40 Gy, median 68 days (CT2rt). The chemotherapy/RT group (chemo/RT) received a CT scan at median 18 days post-operatively (CT1ch), a planning CT scan at median 126 days (CT2ch), and another at 40 Gy (CT3ch). There was no significant difference (P = 0.08) between the initial mean CTV for each cohort. The RT/alone cohort showed significant CTV volume reduction of 38.4% (P = 0.01) at 40 Gy. The Chemo/RT cohort had significantly reduced volumes between CT1ch: median 54 cm{sup 3} (4–118) and CT2ch: median 16 cm{sup 3}, (2–99), (P = 0.01), but no significant volume reduction thereafter. Surgical clips enable localisation of the post-surgical seroma for radiotherapy targeting. Most seroma shrinkage occurs early, enabling CT treatment planning to take place at 7 weeks, which is within the 9 weeks recommended to limit disease recurrence.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Convergence of the multigrid reduction in time algorithm for the linear elasticity equations

This paper presents some recent advances for parallel-in-time methods applied to linear elasticity. With recent computer architecture changes leading to stagnant clock speeds, but ever increasing numbers of cores, future speedups will be available through increased concurrency. Thus, sequential algorithms, such as time stepping, will suffer a bottleneck. This paper explores multigrid reduction in time (MGRIT) for an important application area, linear elasticity. Previously, efforts at parallel-in-time for elasticity have experienced difficulties, for example, the beating phenomenon. As a result, practical parallel-in-time algorithms for this application area currently do not exist. This paper proposes some solutions made possible by MGRIT (e.g., slow temporal coarsening and FCF-relaxation) and, more importantly, a different formulation of the problem that is more amenable to parallel-in-time methods. Using a recently developed convergence theory for MGRIT and Parareal, we show that the changed formulation of the problem avoids the instability issues and allows the reduction of the error using two temporal grids. We then extend our approach to the multilevel case, where we demonstrate how slow temporal coarsening improves convergence. Finally, the paper ends with supporting numerical results showing a practical algorithm enjoying speedup benefits over the sequential algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Restructuring and integrity of molecular catalysts in electrochemical CO 2 reduction

Electrocatalysts that start a reaction as molecules do not always end the reaction as molecules, and even when they do, they might not be molecules during catalysis. In this Perspective, we discuss knowledge learned from the study of Cu-based molecularly structured electrocatalysts––including metal coordination complexes, metal-organic frameworks, single-atom catalysts, and polymeric materials––that restructure under electrochemical CO 2 reduction reactions. Recent reports are summarized with an emphasis on the nature and significance of post-mortem and in situ characterization for the proper identification of active sites. We demonstrate that molecular and material structures determine whether electrocatalysts restructure and how they restructure, that understanding of restructuring processes can help us identify active sites for catalysis, and that this knowledge can be leveraged to design precatalysts that generate highly active catalysts under reaction conditions. In addition, we provide recommended practices for studying the integrity of heterogeneous molecular catalysts during and after CO 2 reduction reactions.

CO2 reduction↗
DOE OSTI2015

Surface profile control of FeNiPt/Pt core/shell nanowires for oxygen reduction reaction

The ever-increasing energy demand requires renewable energy schemes with low environmental impacts. Electrochemical energy conversion devices, such as fuel cells, combine fuel oxidization and oxygen reduction reactions and have been studied extensively for renewable energy applications. However, their energy conversion efficiency is often limited by kinetically sluggish chemical conversion reactions, especially oxygen reduction reaction (ORR). [1-5] To date, extensive efforts have been put into developing efficient ORR catalysts with controls on catalyst sizes, compositions, shapes and structures. [6-12] Recently, Pt-based catalysts with core/shell and one-dimensional nanowire (NW) morphologies were found to be promising to further enhance ORR catalysis. With the core/shell structure, the ORR catalysis of a nanoparticle (NP) catalyst can be tuned by both electronic and geometric effects at the core/shell interface. [10,13,14] With the NW structure, the catalyst interaction with the conductive support can be enhanced to facilitate electron transfer between the support and the NW catalyst and to promote ORR. [11,15,16]

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Copper Tantalate by a Sodium-Driven Flux-Mediated Synthesis for Photoelectrochemical CO 2 Reduction

Copper-tantalate, Cu 2 Ta 4 O 11 (CTO), shows significant promise as an efficient photocathode for multi-carbon compounds (C 2+ ) production through photoelectrochemical (PEC) CO 2 reduction, owing to its suitable energy bands and catalytic surface. However, synthesizing CTO poses a significant challenge due to its metastable nature and thermal instability. In this study, this challenge is addressed by employing a flux-mediated synthesis technique using a sodium-based flux to create sodium-doped CTO (Na-CTO) thin films, providing enhanced nucleation and stabilization for the CTO phase. To evaluate the PEC performance and catalytic properties of the films, copper(II) oxide (CuO) at the Na-CTO surface is selectively etched. The etched Na-CTO shows a lower dark current, with decreased contribution from photocorrosion, unlike the non-etched Na-CTO which has remaining CuO on the surface. Furthermore, Na-CTO exhibits 7.3-fold ethylene selectivity over hydrogen, thus highlighting its promising potential as a photocathode for C 2+ production through PEC CO 2 reduction.

copper tantalate↗
DOE OSTI2016

Radiation Dose Reduction in CT Fluoroscopy-Guided Cervical Transforaminal Epidural Steroid Injection by Modifying Scout and Planning Steps

Background and PurposeIn CT fluoroscopy (CTF)-guided cervical transforaminal epidural steroid injection (TFESI), the majority of radiation dose is contributed by the planning CT scan rather than the CTF procedure itself. We replaced the planning helical CT with a spot CTF and accordingly changed the patient posture during scout and planning scans. The aim of this study was to test whether radiation dose reduction would be achieved by this protocol modification while still maintaining technical performance.MethodsOverall, 338 consecutive procedures before (control group: n = 163) and after (study group: n = 175) instituting the above-mentioned protocol modification were analyzed retrospectively, comparing patient characteristics (age, sex, neck diameter, and level injected) and technical performance [technical success rate, dose-length product (DLP), inadvertent contrast flow incidence, number of CTF acquisitions, and procedural time] between the two groups.ResultsAll injections were technically successful at every level from C3–C4 to C7–T1 without serious complications in both groups. The median DLP of the study group (7.92 mGy·cm) was significantly reduced compared to that of the control group (39.05 mGy·cm, P < 0.001). There were no significant differences between the two groups regarding the incidence of inadvertent contrast flow (20.6 vs. 17.2 %, P = 0.426), number of CTF acquisitions (median 5 vs. 4, P = 0.123), and the procedural time (median 6.62 vs. 6.90 min, P = 0.100).ConclusionsWhen conducting CTF-guided cervical TFESIs, a significant radiation dose reduction (median 79.7 % in DLP) can be achieved by modifying scout and planning steps, without compromising the technical performance.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Multilevel techniques for compression and reduction of scientific data—the univariate case

We present a multilevel technique for the compression and reduction of univariate data and give an optimal complexity algorithm for its implementation. A hierarchical scheme offers the flexibility to produce multiple levels of partial decompression of the data so that each user can work with a reduced representation that requires minimal storage whilst achieving the required level of tolerance. The algorithm is applied to the case of turbulence modelling in which the datasets are traditionally not only extremely large but inherently non-smooth and, as such, rather resistant to compression. Here, we decompress the data for a range of relative errors, carry out the usual analysis procedures for turbulent data, and compare the results of the analysis on the reduced datasets to the results that would be obtained on the full dataset. The results obtained demonstrate the promise of multilevel compression techniques for the reduction of data arising from large scale simulations of complex phenomena such as turbulence modelling.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Green Synthesis of Silver Nanoparticle Capped with Allium cepa and Their Catalytic Reduction of Textile Dyes: An Ecofriendly Approach

Today, environment pollution control is a matter of concern, everybody is willing to make a product that should be ecofriendly. Nowadays, water resources are full of untreated waste materials, discharge of hazardous and toxic dyes coming from textile and other chemical industries. These environmental hazards are difficult to remove by commercial water treatment plans, thus we need something that would present an efficient means for removal of these hazards. In this research paper, we have synthesize silver nanoparticle in a green way by using aqueous extract of Allium cepa (onion), and further these silver nanoparticle were tested for the catalytic degradation of various dyes by UV/Visible spectroscopy and silver nanoparticle showed reduction in dyes intensity after a particular period of incubation time. SEM and TEM, Particle size and Zeta potential analysis was done to analyze the surface morphology, particle size range and stability of the silver nanoparticle. Greenly synthesized silver nanoparticle was found to be spherical in shape, having particle size value ranged from 50 to 100 nm with a zeta potential value of −29 mV. An EDX spectroscopy method was used to confirm the presence of silver nanoparticle in the synthesized material. An X-ray crystallography was done to ensure the crystallinity of the silver nanoparticle. Further an ATR-FTIR was performed to confirm the capping of the silver nanoparticle with the phenolic group of the onion. All these study emphasized that silver nanoparticle capped with onion (AgNPs@Ac) is the excellent catalyst for the reduction of hazardous and toxic dyes as well as they serve best purpose of the eco-friendly approach.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Reductive bromination of N, N-bis(4-tert-butylphenyl)hydroxylamine

Unlike most arenes, N, N-bis(4-tert-butylphenyl)hydroxylamine reacts with Br{sub 2}via the reductive bromination mechanism. Here, two hydrogens in ortho positions of benzene rings are substituted by Br{sub 2} and provide two-electron reduction of hydroxylamine to amine.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Carbothermal Reduction of Quartz and Carbon Pellets at Elevated Temperatures

In this study, the carbothermal reduction of pellets composed of quartz and carbon at temperatures between 1898 K and 1948 K (1625 °C and 1675 °C) are investigated. The main product from this reaction is silicon carbide (SiC). The reduction of quartz with carbon black, charcoal, coke, coal, and pre-heated coal in the pellet were compared to investigate the different carbon resources used in silicon production. Charcoal and coke have high SiO reactivity, while carbon black and coal (pre-heated coal) have low SiO reactivity. Charcoal and carbon black show better matching between quartz/carbon reactivity and SiO reactivity, and will lose less SiO gas than coke and pre-heated coal. Coal has a high volatile content and is thus not recommended as a raw material for the pellets.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Enhanced Separation of Sm and La from Sm{sub 2}O{sub 3}-La{sub 2}O{sub 3} Mixtures Based on a Reduction–Oxidation Method

The Sm{sub 2}O{sub 3}-La{sub 2}O{sub 3} mixture was converted to the component chlorides, and Sm and La were separated from the chlorides using the reduction–oxidation method based on the chemical valence variation of Sm. In the reduction stage, samarium (III) chloride was reduced to samarium (II) chloride using hydrogen. In the oxidation stage, samarium (II) chloride was oxidized by water to SmCl{sub 3} and water-insoluble SmOCl. After filter separation of SmOCl, the Sm{sub 2}O{sub 3} content in the initial La{sub 2}O{sub 3}-Sm{sub 2}O{sub 3} mixture was reduced by ~ 50 pct. These results demonstrate an innovative method for pyrometallurgical separation of Sm and La from Sm{sub 2}O{sub 3}-La{sub 2}O{sub 3} mixtures.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of size reduction equations for calculating power input for grinding pine wood chips using hammer mill

Size reduction is an unavoidable operation for preparing biomass for biofuels and bioproduct conversion. Yet, there is considerable uncertainty in power input requirement and the uniformity of ground biomass. Considerable gains are possible if the required power input for a size reduction ratio is estimated accurately. In this research three well-known mechanistic equations attributed to Rittinger, Kick, and Bond available for predicting energy input for grinding pine wood chips were tested against experimental grinding data. Prior to testing, samples of pine wood chips were conditioned to 11.7% wb, moisture content. The wood chips were successively ground in a hammer mill using screen sizes of 25.4 mm, 10 mm, 6.4 mm, and 3.2 mm. The input power and the flow of material into the grinder were recorded continuously. The recorded power input vs. mean particle size showed that the Rittinger equation had the best fit to the experimental data. The ground particle sizes were 4 to 7 times smaller than the size of installed screen. Geometric mean size of particles were calculated using two methods (1) Tyler sieves and using particle size analysis and (2) Sauter mean diameter calculated from the ratio of volume to surface that were estimated from measured length and width. The two mean diameters agreed well, pointing to the fact that either mechanical sieving or particle imaging can be used to characterize particle size. In conclusion, specific energy input to the hammer mill increased from 1.4 kWh t –1 (5.2 J g –1 ) for large 25.1-mm screen to 25 kWh t –1 (90.4 J g –1 ) for small 3.2-mm screen.

09 BIOMASS FUELS↗
DOE OSTI2024

Comparative life cycle assessment of woody biomass processing: air classification, drying, and size reduction powered by bioelectricity versus grid electricity

Sulfur accumulation during biofuel production is pollutive and toxic to conversion catalysts and causes the premature breakdown of processing equipment. Air classification is an effective preprocessing technology for ash and sulfur reduction from biomass feedstocks. Here, a life cycle assessment (LCA) sought to understand the environmental impact of implementing air classification as a sulfur-mitigation technique to improve feedstock quality for pine residues using a grid electricity scenario (GES) versus a bioelectricity scenario (BES). Global warming potential (GWP) for preprocessing was simulated using inventory databases embedded in SimaPro and the Argonne National Laboratory’s GREET model, specifically focusing on comparing the GWP of a GES versus a BES. Overall, the GES had a GWP impact over seven times that of the BES (136 versus 18 kg CO 2 equivalent per tonne of usable feedstock), with steam generation during rotary drying accounting for 57% of the GES’s GWP. Air classification represents 0.4% and 1.6% of the total GWP impact for the GES and BES, respectively. Therefore, air classification can facilitate a 30% reduction in feedstock sulfur content to improve feedstock quality for biofuel conversion and lessen corrosion of equipment while contributing minimal GWP impact during preprocessing.

Air classification↗
DOE OSTI2022

MOF-Transformed In 2 O 3-x @C Nanocorn Electrocatalyst for Efficient CO 2 Reduction to HCOOH

For electrochemical CO 2 reduction to HCOOH, an ongoing challenge is to design energy efficient electrocatalysts that can deliver a high HCOOH current density (J HCOOH ) at a low overpotential. Indium oxide is good HCOOH production catalyst but with low conductivity. In this work, we report a unique corn design of In 2 O 3-x @C nanocatalyst, wherein In 2 O 3-x nanocube as the fine grains dispersed uniformly on the carbon nanorod cob, resulting in the enhanced conductivity. Excellent performance is achieved with 84% Faradaic efficiency (FE) and 11 mA cm –2 J HCOOH at a low potential of – 0.4 V versus RHE. At the current density of 100 mA cm –2 , the applied potential remained stable for more than 120 h with the FE above 90%. Density functional theory calculations reveal that the abundant oxygen vacancy in In 2 O 3-x has exposed more In 3+ sites with activated electroactivity, which facilitates the formation of HCOO* intermediate. Operando X-ray absorption spectroscopy also confirms In 3+ as the active site and the key intermediate of HCOO* during the process of CO 2 reduction to HCOOH.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Generalization error guaranteed auto-encoder-based nonlinear model reduction for operator learning

Many physical processes in science and engineering are naturally represented by operators between infinite-dimensional function spaces. The problem of operator learning, in this context, seeks to extract these physical processes from empirical data, which is challenging due to the infinite or high dimensionality of data. An integral component in addressing this challenge is model reduction, which reduces both the data dimensionality and problem size. In this paper, we utilize low-dimensional nonlinear structures in model reduction by investigating Auto-Encoder-based Neural Network (AENet). AENet first learns the latent variables of the input data and then learns the transformation from these latent variables to corresponding output data. Our numerical experiments validate the ability of AENet to accurately learn the solution operator of nonlinear partial differential equations. Furthermore, we establish a mathematical and statistical estimation theory that analyzes the generalization error of AENet. Finally, our theoretical framework shows that the sample complexity of training AENet is intricately tied to the intrinsic dimension of the modeled process, while also demonstrating the robustness of AENet to noise.

Auto-encoder↗
DOE OSTI2024

Regulating the surface Pt coordination environment in the PtN overlayers on PtCuN hollow nanospheres for efficient oxygen reduction reaction

Engineering the surface Pt coordination environment is a promising strategy for promoting the kinetically sluggish oxygen reduction reaction (ORR) on Pt-based catalysts. Here, in this study, we achieve the compressive strain effect and electronic effect by Cu and N co-doping to synthesize the PtCuN hollow nanospheres with PtN overlayers (PtCuN@PtN HNSs) using a facile solvothermal synthesis. Electrochemical investigations show that the constructed disordered Pt–N coordination structures effectively facilitate the ORR and stabilize Pt atoms in the compressed lattice, whereas an excessive N-doping can lead to the formation of a structurally unstable Pt nitride phase. Theoretical analyses confirm that the oxygen reduction kinetics on the compressed PtN overlayers are regulated by a synergistic effect resulting from N-doping and lattice compression, circumventing the traditional linear scaling relationships (LSR). The optimized PtCuN@PtN HNSs, with the composition of PtCu 0.29 N 1.1 , demonstrate an area-specific activity of 1.98 mA cm –2 and a mass-specific activity of 1.81 A mg Pt –1 .

36 MATERIALS SCIENCE↗