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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Programmable Catalyst Structures via Adsorbate-Induced Adatom Assembly

The electronic structure and geometric configuration of oxide-supported metal ions are important coordination properties that can be related to catalytic activity and stability. Herein, we interrogate the coordination environment of mononuclear Pd ions supported on ceria using CO adsorption, infrared vibrational spectroscopy, and DFT modeling. We observed the 15 h continuous co-evolution of a palladium- (2167 cm -1 ) and cerium-carbonyl (2177 cm -1 ) complex by monitoring the $\nu$(CO) infrared region. The slow CO adsorption kinetics were caused by the reactive ligand exchange between an oxygen atom of the support and the CO adsorbate to yield an oxygen vacancy and adsorbed CO 2 . We hypothesize that the co-evolved cerium-carbonyl complex was formed upon CO adsorption at or adjacent to this oxygen vacancy. Our hypothesis was experimentally supported by a dramatic attenuation of the cerium carbonyl signal upon pre-adsorption of water through an apparent competitive adsorption mechanism. The attenuation was also accompanied by a 6 cm -1 redshift of the palladium carbonyl band (2161 cm -1 ) attributed to hydrogen bonding between the carbonyl and a nearby hydroxyl. Characteristic n(CO) stretch frequencies catalogued through CO adsorption onto single crystal ceria by Wöll et al.1 led us to index the cerium carbonyl to the {100} nanofacet of the polycrystalline ceria support. It follows from the observed co-evolution of the two carbonyl complexes that Pd was also adsorbed at the {100} nanofacet. Redeployment of a previously developed DFT model by Ivanova-Shor et al.2 featuring square-planar coordination of Pd2+ at the {100} nanofacet (O 4 Pd) of a Ce 21 O 42 nanoparticle model qualitatively reproduced several experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of the Potential of Repurposing Medium-Density Fiberboard Waste as an Adsorbent for Heavy Metal Ion Removal

Medium-density fiberboard (MDF) waste generation has increased steadily over the past decades, and therefore, the investigation of novel methods to recycle this waste is very important. The potential of repurposing MDF waste as an adsorbent for the treatment of Cd(II), Cu(II), Pb(II), and Zn(II) ions in water was investigated using MDF offcuts. The highest adsorption potential in single-metal ion solution systems was observed for Pb(II) ions. The experimental data of Pb(II) ions fit well with the Freundlich isotherm and pseudo-second-order kinetic models. Complexation and electrostatic interactions were identified as the adsorption mechanisms. The adsorption behavior of multi-metal ion adsorption systems was investigated by introducing Cd(II) ions as a competitive metal ion. The presence of the Cd(II) ions reduced the adsorption potential of Pb(II) ions, yet the preference for the Pb(II) ions remained. Regeneration studies were performed by using 0.1 M HCl as a regeneration agent for both systems. Even though a significant amount of adsorbed metal ions were recovered, the adsorption potential of the MDF was reduced in the subsequent adsorption cycles. Based on these results, MDF fines have the potential to be used as an economical adsorbent for remediation of wastewater containing heavy metal ions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Uranium (VI) Adsorbate Structures on Portlandite [Ca(OH)2] Type Surfaces Determined by Computational Modelling and X-ray Absorption Spectroscopy

Portlandite [Ca(OH) 2 ] is a potentially dominant solid phase in the high pH fluids expected within the cementitious engineered barriers of Geological Disposal Facilities (GDF). This study combined X-ray Absorption Spectroscopy with computational modelling in order to provide atomic-scale data which improves our understanding of how a critically important radionuclide (U) will be adsorbed onto this phase under conditions relevant to a GDF environment. Such data are fundamental for predicting radionuclide mass transfer. Surface coordination chemistry and speciation of uranium with portlandite [Ca(OH) 2 ] under alkaline groundwater conditions (ca. pH 12) were determined by both in situ and ex situ grazing incidence extended X-ray absorption fine structure analysis (EXAFS) and by computational modelling at the atomic level. Free energies of sorption of aqueous uranyl hydroxides, [UO 2 (OH) n ] 2–n (n = 0–5) with the (001), (100) and (203) or (101) surfaces of portlandite are predicted from the potential of mean force using classical molecular umbrella sampling simulation methods and the structural interactions are further explored using fully periodic density functional theory computations. Although uranyl is predicted to only weakly adsorb to the (001) and (100) clean surfaces, there should be significantly stronger interactions with the (203/101) surface or at hydroxyl vacancies, both prevalent under groundwater conditions. The uranyl surface complex is typically found to include four equatorially coordinated hydroxyl ligands, forming an inner-sphere sorbate by direct interaction of a uranyl oxygen with surface calcium ions in both the (001) and (203/101) cases. In contrast, on the (100) surface, uranyl is sorbed with its axis more parallel to the surface plane. The EXAFS data are largely consistent with a surface structural layer or film similar to calcium uranate, but also show distinct uranyl characteristics, with the uranyl ion exhibiting the classic dioxygenyl oxygens at 1.8 Å and between four and five equatorial oxygen atoms at distances between 2.28 and 2.35 Å from the central U absorber. These experimental data are wholly consistent with the adsorbate configuration predicted by the computational models. These findings suggest that, under the strongly alkaline conditions of a cementitious backfill engineered barrier, there would be significant uptake of uranyl by portlandite to inhibit the mobility of U(VI) from the near field of a geological disposal facility.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Binary chromatographic data and estimation of adsorbent porosities

Data for the system n-pentane/n-heptane on porous Chromosorb-102 adsorbent were obtained at 150, 175, and 200 C for mixtures containing zero to 100% n-pentane by weight. Prior results showing limitations on superposition of pure component data to predict multicomponent chromatograms were verified. The thermodynamic parameter MR0 was found to be a linear function of sample composition. A nonporous adsorbent failed to separate the system because of large input sample dispersions. A proposed automated data processing scheme involving magnetic tape recording of the detector signals and processing by a minicomputer was rejected because of resolution limitations of the available a/d converters. Preliminary data on porosity and pore size distributions of the adsorbents were obtained.

Meisch, A. J.↗
NASA NTRS1979

Laser-stimulated migration of adsorbed atoms on solid surfaces

This paper presents a unified theory of the coherent, multiple-photon excitation and laser-stimulated migration of atoms adsorbed on solid surfaces. We show that under steady-state excitation the migration of the adsorbed atom on the surface is diffusional, with diffusion constant dependent upon field intensity, surface temperature, relaxation constants, dipole moment strength, laser frequency, and the vibrational frequency of the adsorbed atom. In particular, it is shown that the rate of diffusion is proportional to the field intensity. Finally, we discuss the utility of laser-stimulated migration in the enhancement of surface chemical reactions, as well as in the analysis of surface relaxational processes.

Slutsky, M. S.↗
NASA NTRS1980

Adsorption interference in mixtures of trace contaminants flowing through activated carbon adsorber beds

Adsorption interference in binary and ternary mixtures of trace contaminants in a helium carrier gas flowing through activated carbon adsorber beds are studied. The isothermal transmission, which is the ratio of the outlet to the inlet concentration, of each component is measured. Interference between co-adsorbing gases occurs when the components are adsorbed strongly. Displacement of one component by another is manifested by a transmission greater than unity for the displaced component over some range of eluted volume. Interference is evidenced not only by a reduction of the adsorption capacity of each component in the mixture in comparison with the value obtained in a single-component experiment, but also by a change in the slope of the transmission curve of each component experiment.

Madey, R.↗
NASA NTRS1985

Observation of adsorbate-induced surface states by elastic electron tunneling spectroscopy

Electronic structure induced by adsorbates at the interface of Al/AlOx/Au tunnel junctions has been observed by elastic electron tunneling spectroscopy. Strong structures appearing in the tunneling spectra above approximately 1 eV after exposure to I, Hg, Bi, and organohalides, have been interpreted in terms of adsorbate-induced surface states. The spectroscopic capabilities of elastic electron tunneling spectroscopy may be useful in the area of chemical detection. In the broader sense, the observation of adsorbate-induced unoccupied electronic states below the vacuum energy, makes elastic electron tunneling spectroscopy a potentially useful technique for the study of surfaces.

Leduc, H. G.↗
NASA NTRS2011

Development of the Molecular Adsorber Coating for Spacecraft and Instrument Interiors

On-orbit Molecular Contamination occurs when materials outgas and deposit onto very sensitive interior surfaces of the spacecraft and instruments. The current solution, Molecular Adsorber Pucks, has disadvantages, which are reviewed. A new innovative solution, Molecular Adsorber Coating (MAC), is currently being formulated, optimized, and tested. It is a sprayable alternative composed of Zeolite-based coating with adsorbing properties.

Abraham, Nithin↗
NASA NTRS2015

Lotus Dust Mitigation Coating and Molecular Adsorber Coating

NASA Goddard Space Flight Center has developed two unique coating formulations that will keep surfaces clean and sanitary and contain contaminants.The Lotus Dust Mitigation Coating, modeled after the self-cleaning, water-repellant lotus leaf, disallows buildup of dust, dirt, water, and more on surfaces. This coating, has been successfully tested on painted, aluminum, glass, silica, and some composite surfaces, could aid in keeping medical assets clean.The Molecular Adsorber Coating is a zeolite-based, sprayable molecular adsorber coating, designed to prevent outgassing in materials in vacuums. The coating works well to adsorb volatiles and contaminates in manufacturing and processing, such as in pharmaceutical production. The addition of a biocide would also aid in controlling bacteria levels.

protective coatings↗
NASA NTRS2024

University of South Alabama: Evaluation of Using Heat Pipes to Cool Adsorbent Beds in AC-TSAC Systems

This report details the results of the research and work of undergraduate students at the University of South Alabama across the 2023-24 academic year. These results examine the use of heat pipes for air revitalization in space exploration and habitation units. The current mechanism for removing carbon dioxide in the International Space Station is the Carbon Dioxide Removal Assembly (CDRA), which involves 2 cooperating adsorbent beds that continuously adsorb and desorb carbon dioxide. Recently, NASA has investigated the use of air-cooled temperature swing adsorption compressors (AC-TSAC) to provide both adsorption and compression of CO 2 . To effectively adsorb and desorb CO 2 , the beds must operate across a range of temperatures and require efficient heating and cooling to reach the necessary operating temperatures. Heat pipes, which are fluid-filled rods that use a wicking mechanism to transfer heat, may provide one alternative approach to moving heat into and out of adsorption beds. To test the cooling efficiency of packed beds equipped with heat pipes, a packed bed was constructed to examine the amount of heat transferred with this technology. In addition to a physical apparatus, a model was built using COMSOL Multiphysics® to obtain an initial assessment of the effectiveness of using heat pipes for temperature control in porous adsorption beds.

T. Grant Glover↗
DOE OSTI2023

Tracing the transient reaction kinetics of adsorbed species by in situ/operando infrared spectroscopy

The dynamic reaction behavior (i.e., transient responses) of IR-observable adsorbed species and gaseous products obtained from transient kinetic studies provide valuable kinetic and mechanistic information, namely: the abundance of active intermediates and their reactivity distribution, the chemical structure of IR-observable active and spectator species, the sequence of their formation, and the kinetically significant and rate-determining step under reaction conditions of practical catalysis. We discuss the use of transient response data to elucidate the reaction mechanisms of several gas-solid reactions: CO/H 2 , CO/H 2 /C 2 H 4 , photocatalytic oxidation of ethanol, and the CO 2 -amine reaction. The IR coupled with transient kinetic techniques is especially useful for investigating the mechanisms of photocatalytic reactions because both photogenerated electrons and many adsorbed species are IR-active (exhibiting measurable IR bands), and their evolution occurs on a time scale of seconds at ambient temperature. We highlight the key features and limitations of in situ IR with transient kinetics, as well as their significance in catalyst design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Design Tool for Estimating Adsorbent Hydrogen Storage System Characteristics for Light-Duty Fuel Cell Vehicles

This work combines materials development with hydrogen storage technology advancements to address onboard hydrogen storage challenges in light-duty vehicle applications. These systems are comprised of the vehicle requirements design space, balance of plant requirements, storage system components, and materials engineering culminating in the development of an Adsorbent System Design Tool that serves as a preprocessor to the storage system and vehicle-level models created within the Hydrogen Storage Engineering Center of Excellence. Computational and experimental efforts were integrated to evaluate, design, analyze, and scale potential hydrogen storage systems and their supporting components against the Department of Energy 2020 and Ultimate Technical Targets for Hydrogen Storage Systems for Light Duty Vehicles. Ultimately, the Adsorbent System Design Tool was created to assist material developers in assessing initial design parameters that would be required to estimate the performance of the hydrogen storage system once integrated with the full fuel cell system.

08 HYDROGEN↗
NASA NTRS2016

Application of the Molecular Adsorber Coating Technology on the Ionospheric Connection Explorer Program

The Molecular Adsorber Coating (MAC) is a zeolite based highly porous coating technology that was developed by NASA Goddard Space Flight Center (GSFC) to capture outgassed contaminants, such as plastics, adhesives, lubricants, silicones, epoxies, potting compounds, and other similar materials. This paper describes the use of the MAC technology to address molecular contamination concerns on NASAs Ionospheric Connection Explorer (ICON) program led by the University of California (UC) Berkeleys Space Sciences Laboratory. The sprayable paint technology was applied onto plates that were installed within the instrument cavity of ICONs Far Ultraviolet Imaging Spectrograph (FUV). However, due to the instruments particulate sensitivity, the coating surface was vibrationally cleaned through simulated acoustics to reduce the risk of particle fall-out contamination. This paper summarizes the coating application efforts on the FUV adsorber plates, the simulated laboratory acoustic level cleaning test methods, particulation characteristics, and future plans for the MAC technology.

outgassing↗
NASA NTRS2017

Application of Molecular Adsorber Coatings in Chamber A for the James Webb Space Telescope

As a coating made of highly porous zeolite materials, the Molecular Adsorber Coating (MAC) was developed to capture outgassed molecular contaminants, such as hydrocarbons and silicones. For spaceflight applications, the adsorptive capabilities of the coating can alleviate on-orbit outgassing concerns on or near sensitive surfaces and instruments within the spacecraft. Similarly, this sprayable paint technology has proven to be significantly beneficial for ground-based space applications, in particular, for vacuum chamber environments. This presentation describes the application of the MAC technology for the James Webb Space Telescope (JWST) at NASA Johnson Space Center (JSC). The coating was used as a mitigation tool to entrap outgassed contaminants, specifically silicone-based diffusion pump oil, from within JSCs cryogenic optical vacuum chamber test facility called Chamber A. This presentation summarizes the background, fabrication, installation, chemical analysis test results, and future plans for the MAC technology, which was effectively used to protect the JWST test equipment from vacuum chamber contamination. As a coating made of highly porous zeolite materials, the Molecular Adsorber Coating (MAC) was developed to capture outgassed molecular contaminants, such as hydrocarbons and silicones. For spaceflight applications, the adsorptive capabilities of the coating can alleviate on-orbit outgassing concerns on or near sensitive surfaces and instruments within the spacecraft. Similarly, this sprayable paint technology has proven to be significantly beneficial for ground-based space applications, in particular, for vacuum chamber environments. This presentation describes the application of the MAC technology for the James Webb Space Telescope (JWST) at NASA Johnson Space Center (JSC). The coating was used as a mitigation tool to entrap outgassed contaminants, specifically silicone-based diffusion pump oil, from within JSCs cryogenic optical vacuum chamber test facility called Chamber A. This presentation summarizes the background, fabrication, installation, chemical analysis test results, and future plans for the MAC technology, which was effectively used to protect the JWST test equipment from vacuum chamber contamination.

molecular contamination↗
DOE OSTI2023

Solid‐Adsorbed Polymer‐Electrolyte Interphases for Stabilizing Metal Anodes in Aqueous Zn and Non‐Aqueous Li Batteries

Abstract Polymers are known to adsorb spontaneously from liquid solutions in contact with high‐energy substrates to form configurationally complex, but robust phases that often exhibit higher durability than might be expected from the individual physical bonds formed with the substrate. Rational control of the physical, chemical, and transport properties of such interphases has emerged as a fundamental opportunity for scientific and technological advances in energy storage technology but requires in‐depth understanding of the conformation states and electrochemical effect of the adsorbed polymers. Here, we analyze the interfacial adsorption of oligomeric polyethylene glycol (PEG) chains of moderate sizes dissolved in protic and aprotic liquid electrolytes and find that there is an optimum polymer molecular weight of approximately 400 Da at which the highest columbic efficiency is achieved for both Zn and Li deposition. These findings point to a simple, versatile approach for extending the lifetime of batteries.

Jin, Shuo↗
DOE OSTI2023

Solid–Adsorbed Polymer–Electrolyte Interphases for Stabilizing Metal Anodes in Aqueous Zn and Non–Aqueous Li Batteries

Polymers are known to adsorb spontaneously from liquid solutions in contact with high-energy substrates to form configurationally complex, but robust phases that often exhibit higher durability than might be expected from the individual physical bonds formed with the substrate. Rational control of the physical, chemical, and transport properties of such interphases has emerged as a fundamental opportunity for scientific and technological advances in energy storage technology but requires in-depth understanding of the conformation states and electrochemical effect of the adsorbed polymers. Here, we analyze the interfacial adsorption of oligomeric polyethylene glycol (PEG) chains of moderate sizes dissolved in protic and aprotic liquid electrolytes and find that there is an optimum polymer molecular weight of approximately 400 Da at which the highest columbic efficiency is achieved for both Zn and Li deposition. Furthermore, these findings point to a simple, versatile approach for extending the lifetime of batteries.

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

Propane Activation on Pt Electrodes at Room Temperature: Quantification of Adsorbate Identity and Coverage

Abstract C−H bond activation is the first step in manufacturing chemical products from readily available light alkane feedstock and typically proceeds via carbon‐intensive thermal processes. The ongoing emphasis on decarbonization via electrification motivates low‐temperature electrochemical alternatives that could lead to sustainable chemicals production. Platinum (Pt) electrocatalysts have shown activity towards reacting alkanes; however, little is known about propane electrocatalytic activation and conditions suitable for enabling selective oxidation to valuable products. Herein, we utilize a combination of electrochemical mass spectrometry (ECMS) and density functional theory (DFT) calculations to elucidate the potential dependence of propane activation on Pt electrocatalysts. Results show a strong dependence of adsorption on the applied potential in room‐temperature aqueous acidic electrolyte, with a maximum coverage of propane‐derived adsorbates at 0.30 V vs RHE. Using charge deconvolution and deuterated experiments, the mechanism of adsorption was elucidated, and C 3 H 2 * was determined as the average dehydrogenated propane‐derived adsorbate species. DFT calculations further corroborate these results, showing that the formation of deeply dehydrogenated species is energetically accessible at room temperature. The combined theoretical and experimental findings yield insights for selective activation of paraffinic C−H bonds at room temperature, aqueous conditions—a critical step towards decarbonized chemical manufacturing.

Chemistry↗
DOE OSTI2020

In-situ IR Spectroscopy Study of Reactions of C3 Oxygenates on Heteroatom (Sn, Mo, and W) doped BEA Zeolites and the Effect of Co-adsorbed Water

The reactions of acetone and hydroxyacetone over heteroatom doped BEA zeolites (Sn, Mo, and W) in the presence and absence of H 2 O vapor are investigated using infrared spectroscopy. Acetone is converted to mesityl oxide over Sn-BEA exclusively. At higher temperatures, larger oxygenates such as phorones, aromatics, and coke form. The presence of co-adsorbed water in Sn-BEA suppresses tautomerization. H 2 O vapor is also beneficial for minimizing coke formation at high temperatures. Hydroxyacetone is converted into 2-hydroxypropanal over Sn-BEA, exhibiting high affinity to Sn sites up to 400 °C. Sn-BEA catalyzes conversion of hydroxyacetone into the enol in the absence of H 2 O, but exposure to H 2 O induces the formation of 2-hydroxypropanal and subsequent conversion to acrolein. Furthermore, the Lewis acid descriptors are used to rationalize the reaction pathways. For the isomerization of hydroxyacetone into 2-hydroxypropanal, the hardness of acid sites influences the reaction and correlates with the overall Lewis acidity of the catalysts, respectively. However, the size of the exchanged metal significantly affects aldol condensation, where keto and enol forms of acetone adsorb to active sites simultaneously.

36 MATERIALS SCIENCE↗