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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Integrating the Fields of Catalysis: Active Site Engineering in Metal Cluster, Metal Organic Framework and Metal Single Site

Research evolved using nanoparticles synthesized and characterized under reaction conditions opened the door to study all three fields of catalysis: heterogeneous, homogenous, and enzyme. Fundamental studies of catalytic reactions ranging from hydrogenation to understand Fischer-Tropsch synthesis and isomerization ultimately led to the integration of three fields of catalysis. Our recent work on bridging heterogeneous, homogenous, and enzymatic catalysis was present including functionalization of dendrimer encapsulated metal clusters surface for lactonization, active site engineering in metal organic framework catalysts for methanol production and oligomerization, and single site catalyst for hydrogen production. We envision that the combination of active site engineering and unifying fields of catalysis could be applied to solve practical issues of science-based technology and develop new fields useful in energy research.

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

Selective propane dehydrogenation with single-site Co II on SiO 2 by a non-redox mechanism

We report the synthesis, characterization, and catalytic performance for gas phase propane dehydrogenation of single-site Co2+ ions supported on silica. Spectroscopic characterization by resonance Raman, electron paramagnetic resonance, and X-ray near-edge and extended absorption fine structure revealed that tetrahedrally coordinated Co2+ ions are chemisorbed into the trisiloxane rings on the surface of amorphous silica. In situ XAS shows that Co is not oxidized by air nor reduced by hydrogen even at 650 degrees C. For catalytic propane dehydrogenation, single-site Co2+/SiO2 exhibits selectivities >95% at 550 degrees C and >90% at 650 degrees C with stable activity over 24 h. Calculations with hybrid density functional theory support a non-redox mechanism for activation of C-H and H-H bonds by Co2+ similar to that previously reported for single-site Zn2+/SiO2.

Dehydrogenation↗
DOE OSTI2021

Promoting Atomically Dispersed MnN 4 Sites via Sulfur Doping for Oxygen Reduction: Unveiling Intrinsic Activity and Degradation in Fuel Cells

Carbon supported and nitrogen coordinated single Mn site catalysts (Mn-N-C) catalysts are the most desirable platinum group metal (PGM)-free cathode catalysts for proton exchange membrane fuel cells (PEMFCs) due to their insignificant Fenton reactions (vs. Fe), earth abundances (vs. Co) and encouraging activity and stability. However, current Mn-N-C catalysts suffer from high over-potential due to low intrinsic activity and less dense MnN 4 sites. Herein, we present sulfur-doped Mn-N-C catalyst (Mn-N-C-S) synthesized through an effective adsorption-pyrolysis process. Using electron microscopy and X-ray absorption spectroscopy (XAS) techniques, we verify the uniform dispersion of MnN 4 sites and confirm the effect of S doping on the Mn-N coordination. The Mn-N-C-S catalyst exhibits a favorable oxygen reduction reaction (ORR) activity in acidic media relative to the S-free Mn-N-C catalyst. The corresponding membrane electrode assembly (MEA) generated a remarkable performance with a peak power density of 500 mW cm -2 under a realistic H 2 /air environment. The constant voltage tests of fuel cells confirm the much-enhanced stability of the Mn-N-C-S catalyst compared to the Fe-N-C and Fe-N-C-S catalysts. The electron microscopy and Fourier transform XAS analysis provide insights into catalyst degradation associated with Mn oxidation and agglomeration. The theoretical calculation elucidates that the promoted ORR activity is mainly attributed to the spatial effect stemmed from the repulsive interaction between the ORR intermediates and adjacent S do-pants.

25 ENERGY STORAGE↗
DOE OSTI2014

Corrective Action Investigation Plan for Corrective Action Unit 568: Area 3 Plutonium Dispersion Sites Nevada National Security Site, Nevada

CAU 568 is a grouping of sites where there has been a suspected release of contamination associated with nuclear testing. This document describes the planned investigation of CAU 568, which comprises the following corrective action sites (CASs): (1) 03-23-17, S-3I Contamination Area; (2) 03-23-19, T-3U Contamination Area; (3) 03-23-20, Otero Contamination Area; (4) 03-23-22, Platypus Contamination Area; (5) 03-23-23, San Juan Contamination Area; and (6) 03-23-26, Shrew/Wolverine Contamination Area. These sites are being investigated because existing information on the nature and extent of potential contamination is insufficient to evaluate and recommend corrective action alternatives (CAAs). Additional information will be obtained by conducting a corrective action investigation before evaluating CAAs and selecting the appropriate corrective action for each CAS. The results of the field investigation will support a defensible evaluation of viable CAAs that will be presented in the investigation report.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Nevada National Security Site: Site-Directed Research and Development (SDRD) Fiscal Year 2015 Annual Report

This report presents results of multiple research projects, new and ongoing, funded under the Site-Directed Research and Development Program for the Nevada National Security Site during federal fiscal year 2015. The Site's legacy capabilities in remote sensing combined with new paradigms for emergency response and consequence management help drive the need to develop advanced aerial sensor platforms. Likewise, dynamic materials science is a critical area of scientific research for which basic physics issues are still unresolved. New methods of characterizing materials in extreme states are vitally needed, and these efforts are paving the way with new knowledge. Projects selected in FY 2015 for the Exploratory Research portfolio exhibit a strong balance of NNSS mission relevance. Geoscience, seismology, and techniques for detecting underground nuclear events are still essential focus areas. Many of the project reports in the second major section of this annual report are ongoing continuations in multi-year lifecycles. Diagnostic techniques for stockpile and nuclear security science figured prominently as well, with a few key efforts coming to fruition, such as phase transition detection. In other areas, modeling efforts toward better understanding plasma focus physics has also started to pay dividends for major program needs.

42 ENGINEERING↗
DOE OSTI2021

Nevada National Security Site Demonstration Reactor Siting and Capabilities Study

The NNSS Demonstration Reactor Siting and Capabilities study identifies siting opportunities supporting the demonstration of advanced and emerging reactor designs and operations in a manner that optimizes these activities within the NNSS physical, operational, and regulatory footprint considering relevant evaluation factors to ensure the designated site locations provide the necessary defense-in-depth for safe and secure sustained operations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Use of generic and site-specific underground research laboratories to support siting, design, and safety assessment - 15417

Under the auspices of the International Atomic Energy Agency (IAEA), nationally developed underground research laboratories (URLs) and associated research institutions are being offered for use by other nations. These facilities form an Underground Research Facilities (URF) Network for training in and demonstration of waste disposal technologies and the sharing of knowledge and experience related to geologic repository development, research, and engineering. In order to achieve its objectives, the URF Network regularly sponsors workshops and training events related to the knowledge base that is transferable between existing URL programs and to nations with an interest in developing a new URL. Toward that end, a three-day workshop was held in Albuquerque, New Mexico in October 2014 to identify and compare the understanding of URF Network members on the place and role of generic and site-specific URLs in the overall, iterative geological disposal development process, including repository siting, design, and post-closure safety assessment. Attention was also given to the need for URLs in salt host rock, since there is currently no such facility in operation in the world. This paper describes some of the outcomes of the workshop in the context of the general timeline for repository development and the evolving role of research, development, and demonstration (RD and D) activities in URLs. Of particular interest is the relationship between technology maturity, as measured by technology readiness level (TRL), and the stages or milestones in the repository development timeline. The long history of RD and D in worldwide URLs (> 40 years) can be argued to be the primary reason that nuclear waste disposal systems are currently at a high level of maturity. One of the key recommendations from the workshop was that an international, easily accessible knowledge base should soon be established to avoid the loss of important experiences and information obtained from existing and closed URLs. It was also recognized that a new generic URL in salt host rock would provide a number of benefits, but one should not be initiated until a national program specifically decides to site its repository in salt. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Remote sensing-based estimation of annual soil respiration at two contrasting forest sites

Here, soil respiration (R s ), an important component of the global carbon cycle, can be estimated using remotely sensed data, but the accuracy of this technique has not been thoroughly investigated. In this study, we proposed a methodology for the remote estimation of annual R s at two contrasting FLUXNET forest sites (a deciduous broadleaf forest and an evergreen needleleaf forest). A version of the Akaike's information criterion was used to select the best model from a range of models for annual R s estimation based on the remotely sensed data products from the Moderate Resolution Imaging Spectroradiometer and root-zone soil moisture product derived from assimilation of the NASA Advanced Microwave Scanning Radiometer soil moisture products and a two-layer Palmer water balance model. We found that the Arrhenius-type function based on nighttime land surface temperature (LST-night) was the best model by comprehensively considering the model explanatory power and model complexity at the Missouri Ozark and BC-Campbell River 1949 Douglas-fir sites.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Influence of site and soil properties on the DRIFT spectra of northern cold-region soils [Influence of site and soil properties on the mid-infrared spectra of northern cold-region soils]

Here, we investigated the influence of site characteristics and soil properties on the chemical composition of organic matter in soils collected from a latitudinal transect across Alaska through analysis of diffuse reflectance Fourier transform mid infrared (MidIR) spectra of bulk soils. The study included 119 soil samples collected from 28 sites including tundra, boreal forest, and grassland ecosystems. Organic, mineral, and cryoturbated soil horizons, both seasonally and perennially frozen, from a variety of depths and edaphic conditions were examined. The amount and chemical composition of organic matter as well as site and soil properties exerted a strong influence on the MidIR spectra. The spectra were highly sensitive to the extent of organic matter decomposition, enabling the ordination of Oi, Oe and Oa organic horizons. Differences in absorbance intensity for several spectral bands indicated that Oi horizons contained greater abundance of relatively fresh residues, phenolic-OH compounds, aliphatic compounds (waxes, lipids and fats), and carbohydrates. In contrast, Oa horizons had a greater presence of amide groups (possibly from microbial residues), aromatics, C=C bonds, carboxylates and carboxylic acids. Another significant factor differentiating these horizons was the incorporation of clays and silicates into the decomposing organic matter of Oa horizons. Calculated height peak ratios showed a clear trend to greater decomposition among Oi, Oe and Oa. The MidIR spectra were related to many site/soil attributes including land cover type, parent material, and associated factors, such as permafrost presence/absence, soil drainage, horizon depth, bulk density, cation exchange capacity, and pH. Single MidIR spectral bands were identified that might be used in future studies to quickly estimate the organic and inorganic carbon, total nitrogen, and carbon:nitrogen ratios of soils from northern latitudes. Lastly, our results demonstrate that the information contained in MidIR spectra of bulk soil integrates the quantity and chemical composition of soil organic matter with soil forming factors and highlights the potential for using this information to assess the degradation state of organic matter stored in northern cold-region soils.

58 GEOSCIENCES↗
DOE OSTI2012

Structural and physical properties of Re substituted B-site ordered and disordered SrCo{sub 1-x}Re{sub x}O{sub 3-{delta}} (x=0.1, 0.25, 0.5)

Synthesis conditions, structural, magnetic and transport properties have been studied for SrCo{sub 1-x}Re{sub x}O{sub 3-{delta}} samples with x=0.1, 0.25, 0.5. SrCo{sub 0.9}Re{sub 0.1}O{sub 3-{delta}} forms in air and remains stable on cooling indicating that small amounts of Re{sup 7+} stabilize a B-site disordered Pm-3m phase inhibiting formation of a hexagonal phase observed for SrCoO{sub 3-{delta}}. After oxygenation SrCo{sub 0.9}Re{sub 0.1}O{sub 2.94} becomes ferromagnetic below 125 K and shows metallic-like conductivity with moderate magnetoresistance at low temperatures. Fully oxygenated double perovskite Sr{sub 2}CoReO{sub 6} (x=0.5) forms under reducing conditions and is tetragonal at room temperature. A hysteretic transition to the antiferromagnetic state at low temperatures ({approx}50-60 K) is coupled with a drastic change of electronic and thermal properties. Contrary to previous reports [A. Nag et al., Chem. Mater. 20(13) (2008) 4420-4424] SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is not a partially cation ordered Sr{sub 4}Co{sub 3}ReO{sub 12} phase, but a mixture of two structural and magnetic phases with disordered SrCo{sub 1-xd}Re{sub xd}O{sub 3} and ordered SrCo{sub 1-xo}Re{sub xo}O{sub 3} compositions where xd>0.1 and xo<0.5. - Graphical abstract: Neutron diffraction pattern for SrCo{sub 0.75}Re{sub 0.25}O{sub 3}. SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is not a partially cation ordered Sr{sub 4}Co{sub 3}ReO{sub 12} phase, but a mixture of two structural and magnetic phases with disordered SrCo{sub 1-xd}Re{sub xd}O{sub 3} and ordered SrCo{sub 1-xo}Re{sub xo}O{sub 3} compositions where xd>0.1 and xo<0.5. Highlights: Black-Right-Pointing-Pointer SrCo{sub 0.9}Re{sub 0.1}O{sub 2.94} is a B-site disordered cubic Pm-3m phase. Black-Right-Pointing-Pointer SrCo{sub 0.9}Re{sub 0.1}O{sub 2.94} is ferromagnetic below 125 K with metallic-like conductivity. Black-Right-Pointing-Pointer Sr{sub 2}CoReO{sub 6} is tetragonal at room temperature and antiferromagnetic below {approx}50-60 K. Black-Right-Pointing-Pointer SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is not a partially cation ordered Sr{sub 4}Co{sub 3}ReO{sub 12} phase. Black-Right-Pointing-Pointer SrCo{sub 0.75}Re{sub 0.25}O{sub 3} is a mixture of disordered and ordered perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Identifying Boron Active Sites for the Oxidative Dehydrogenation of Propane

Oxidative dehydrogenation of propane (ODHP) to propylene could have a significant impact on the production of this critical chemical intermediate, if appropriate catalysts can be discovered. Recently, heterogeneous catalysts based on boron (oxides and nitrides) have been demonstrated to be promising for ODHP, but their active sites have not been conclusively identified. Here, we report that the deposition of differently sized boronic acids into the micropores of silica supports results in different distributions of surface borate species after calcination. Furthermore, these materials, in turn, display a wide range of rates in ODHP but similar selectivity, suggesting that they differ only in the numbers of active sites. Features identified by in situ Raman, IR, and magic-angle-spinning 11 B solid-state NMR spectroscopies are compared to catalyst activity. This correlation identifies the S2 borate species, a hydroxylated nonring boron, as the likely active site and provides a target for directed syntheses of future catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Probing Enhanced Site Activity of Co–Fe Bimetallic Subnanoclusters Derived from Dual Cross-Linked Hydrogels for Oxygen Electrocatalysis

Great efforts have been devoted to unveiling structural contributions of transition heterometallic materials to enhanced catalysis, while effective in situ approaches are still urgently demanded to probe the intrinsic activity on individual electrolyte-accessible sites. Here, we report cobalt–iron subnanoclusters (CoFe-PPy) incorporated on nitrogen-rich nanotubular carbon from dual cross-linked polypyrrole hydrogels. The bimetallic catalyst exhibits obviously improved oxygen electrocatalysis largely attributed to the electronic interaction between cobalt and iron at the atomic scale. Furthermore, the site information and catalytic kinetics of CoFe-PPy were in situ quantified by a surface-interrogation scanning electrochemical microscopy (SI-SECM) technique. Consequently, CoFe-PPy not only provides higher active site density but also achieves rapid kinetics to activate O 2 , greatly promoting the oxygen electroreduction turnover frequency compared with monometallic catalysts. Lastly, our work offers an opportunity to investigate important catalytic parameters of bimetallic electrocatalysis and highlights the heterometallic interaction at the subnanometer scale to promote enhanced electrocatalytic reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗