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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Intelligence-assisted predesign for the sustainable recycling of lithium-ion batteries and beyond

The unprecedented consumption of lithium-ion batteries (LIBs) is occurring to meet the needs of modern transportation electrification. Recycling-friendly designs intrinsically facilitate the long-term sustainable utilization of natural resources, reducing the detrimental impacts of spent LIBs on the environment, and improving the economic viability of recycling. For this, we propose the incorporation of an intelligence-assisted predesign strategy into the battery-management system and battery chemistry, including ameliorating the traceability of battery structure and operation status, promoting cost-effective material sorting and separation, and adopting sustainable battery materials. The purposeful predesign of intelligent “Reuse–Refurbish–Recover” (3R) LIBs could be realized in an economically and environmentally sustainable (EES) manner. We report the intelligence-assisted predesign strategy will promote multi-disciplinary cooperation in a systematic and synergetic way; in addition, it will empower governments to establish and implement a series of regulations and standards for addressing the environmental pollution issues from spent batteries, thus avoiding the ever-increasing consumption of natural resources.

25 ENERGY STORAGE↗
DOE OSTI2021

Metagenomic insights into the taxonomy, function, and dysbiosis of prokaryotic communities in octocorals

Background. In octocorals (Cnidaria Octocorallia), the functional relationship between host health and its symbiotic consortium has yet to be determined. Here, we employed comparative metagenomics to uncover the distinct functional and phylogenetic features of the microbiomes of healthy Eunicella gazella, Eunicella verrucosa, and Leptogorgia sarmentosa tissues, in contrast with the microbiomes found in seawater and sediments. We further explored how the octocoral microbiome shifts to a pathobiome state in E. gazella. Results. Multivariate analyses based on 16S rRNA genes, Clusters of Orthologous Groups of proteins (COGs), Protein families (Pfams), and secondary metabolite-biosynthetic gene clusters annotated from 20 Illumina-sequenced metagenomes each revealed separate clustering of the prokaryotic communities of healthy tissue samples of the three octocoral species from those of necrotic E. gazella tissue and surrounding environments. While the healthy octocoral microbiome was distinguished by so-far uncultivated Endozoicomonadaceae, Oceanospirillales, and Alteromonadales phylotypes in all host species, a pronounced increase of Flavobacteriaceae and Alphaproteobacteria, originating from seawater, was observed in necrotic E. gazella tissue. Increased abundances of eukaryotic-like proteins, exonucleases, restriction endonucleases, CRISPR/Cas proteins, and genes encoding for heat-shock proteins, inorganic ion transport, and iron storage distinguished the prokaryotic communities of healthy octocoral tissue regardless of the host species. An increase of arginase and nitric oxide reductase genes, observed in necrotic E. gazella tissues, suggests the existence of a mechanism for suppression of nitrite oxide production by which octocoral pathogens may overcome the host’s immune system. Conclusions. This is the first study to employ primer-less, shotgun metagenome sequencing to unveil the taxonomic, functional, and secondary metabolism features of prokaryotic communities in octocorals. Our analyses reveal that the octocoral microbiome is distinct from those of the environmental surroundings, is host genus (but not species) specific, and undergoes large, complex structural changes in the transition to the dysbiotic state. Host-symbiont recognition, abiotic-stress response, micronutrient acquisition, and an antiviral defense arsenal comprising multiple restriction endonucleases, CRISPR/Cas systems, and phage lysogenization regulators are signatures of prokaryotic communities in octocorals. We argue that these features collectively contribute to the stabilization of symbiosis in the octocoral holobiont and constitute beneficial traits that can guide future studies on coral reef conservation and microbiome therapy.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

WHONDRS Surface Water Dissolved Organic Carbon and FTICR-MS across Stream Orders in Four United States Watersheds in 2019 and 2020 (v3)

This dataset supports the broader Watershed Rules of Life (WROL) study examining spatial and temporal biogeochemical and microbial relationships across the Connecticut River, Deschutes River, Gunnison River, and Willamette River watersheds. The dataset provides geochemistry and organic matter characterization data generated from surface water collected from August 2019 to September 2020 in Colorado, Connecticut, Oregon, and Vermont. Related data were collected and will be published separately in collaboration with P. A. Raymond and B. C. Crump as part of WROL. This dataset is comprised of one folder containing (1) file-level metadata; (2) data dictionary; (3) readme; (4) field metadata; (5) dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC) data and averages; (6) surface water sampling protocol; (7) methods codes; (8) international generic sample number (IGSN) mapping file; and (9) a folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) generated through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). The FTICR folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formularity (https://omics.pnl.gov/software/formularity) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. This data package was originally published in October 2022. It was updated in July 2023 (v2) and again in November 2023 (v3). See the change history section in the readme for more details.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Fusion Materials Semiannual Progress Report for the Period Ending December 31, 2020

Three ferritic/martensitic alloys; F82H, Fe8Cr2W and CNA3 were studied for the effect of H and He on swelling. Single ion beam (Fe 2+ ), dual ion beam (Fe 2+ +He 2+ ), and triple ion beam (Fe 2+ +He 2+ +H + ) irradiations were conducted at 500°C to a damage level of 50 dpa and dual and triple beam irradiation experiments were conducted at 450°C to 50 dpa. Cavity distribution and swelling were comparable in dual ion beam and triple ion beam irradiated F82H at 500°C, indicating that the role of hydrogen in swelling in triple beam irradiated F82H appeared to be insignificant compared to the role of helium. Swelling in Fe8Cr2W and CNA3 at 500°C was approximately 3-4X greater than that at 450°C. In F82H, the average cavity size and swelling were minimally larger at 500°C than at 450°C. The significant role of hydrogen in swelling has yet to be confirmed. Future efforts will focus on separate effects experiments to understand the role of hydrogen in cavity swelling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Fork Experiments in the Hot Cell Using Spent Fuel Rods for International Nuclear Safeguards

This work leveraged the rare availability of 25 full-length pressurized water reactor spent fuel rods and 1 irradiated mixed-oxide rod at an Oak Ridge National Laboratory hot cell. This was done to collect measurement data with two Fork detectors to assess the detectors’ capability of verifying operator declaration data and detecting partial defects in spent fuel, which are the two primary goals of international safeguards on spent nuclear fuel. The data can also be used to benchmark the ORIGEN module, which has been adopted in the International Atomic Energy Agency’s (IAEA’s)/European Atomic Energy Community’s (Euratom’s) Integrated Review and Analysis Program to predict the Fork detector count rates in real time. In this project, the authors first calibrated two Fork detectors—a standard one and a modified one—by using known strong neutron and gamma sources. Then, the authors measured all 26 fuel rods at multiple locations along the length. The fuel rods were then assembled into three arrays—2 × 2, 3 × 3, and 5 × 5—by using specially designed support grids to mimic fuel assemblies and measure the arrays with both detectors. For the 5 × 5 array, 4 and 8 fuel rods of the array were replaced in two separate cases with short stainless-steel rods to mimic two partial defect scenarios, and the arrays were measured before and after the replacements. Polyethylene blocks were used in this experiment to mimic water. The results show that the Fork detectors were able to verify operator declarations and detect partial defects in spent fuel, and the authors were the first to demonstrate this through experiments. A discovery was also made that determined the root cause of the nonlinear response to gamma dose in the ion chambers used in IAEA and Euratom’s Fork detectors. After the experiments, both detectors were retrieved from the hot cell for future use. The data collected in this project will be used in a parallel International Nuclear Safeguards Engagement Program (INSEP) project to enhance the safeguards in the Finnish spent fuel encapsulation plant, and the data will be useful to other projects in the future given the increased safeguards needs due to spent fuel transfer and disposal activities worldwide.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Peptoid-based chelating ligands for selective metal chelation

The present disclosure provides peptoid-based chelating ligands, corresponding cyclic peptoids, and methods of making thereof. Functional groups may be tailored for high metal binding affinity and selectivity. The side chains of a cyclic peptoid according to the present disclosure may be selected based on, for example, high affinity for actinide or other metal ions, selectivity for actinide or other metal ions, the ability to recover a metal once it is bound to the peptoid, and whether the overall peptoid should be hydrophobic or hydrophilic. Unlike siderophores, peptoid-based chelating ligands of the present disclosure are not readily hydrolyzed under physiological conditions. Therefore, peptoid-based chelating ligands may be, for example, used to treat actinide (e.g., iron and lead) poisoning in vivo. Moreover, peptoid-based chelating ligands of the present disclosure may be used for medical imaging, chelation therapy, drug delivery, and separation technologies, for example.

Williams, Robert F.↗
DOE OSTI2024

Peptoid-based chelating ligands for selective metal chelation

The present disclosure provides peptoid-based chelating ligands, corresponding cyclic peptoids, and methods of making thereof. Functional groups may be tailored for high metal binding affinity and selectivity. The side chains of a cyclic peptoid according to the present disclosure may be selected based on, for example, high affinity for actinide or other metal ions, selectivity for actinide or other metal ions, the ability to recover a metal once it is bound to the peptoid, and whether the overall peptoid should be hydrophobic or hydrophilic. Unlike siderophores, peptoid-based chelating ligands of the present disclosure are not readily hydrolyzed under physiological conditions. Therefore, peptoid-based chelating ligands may be, for example, used to treat actinide (e.g., iron and lead) poisoning in vivo. Moreover, peptoid-based chelating ligands of the present disclosure may be used for medical imaging, chelation therapy, drug delivery, and separation technologies, for example.

Williams, Robert F.↗
DOE OSTI2021

Interaction of radio frequency waves with cylindrical density filaments: scattering and radiation pressure

The propagation of radio-frequency (RF) waves in tokamaks can be affected by filamentary structures, or blobs, that are present in the edge plasma and the scrape-off layer. The difference in the permittivity between the surrounding plasma and interior of a filament leads to reflection, refraction and diffraction of the waves. This, in turn, can affect the power flow into the core of the plasma and reduce the efficiency of heating and/or current generation. The scattering of RF waves, lower hybrid, helicon and ion cyclotron waves, by a single cylindrical filament, embedded in a background plasma, is studied using a full-wave analytical theory developed previously (Ram & Hizanidis, Phys. Plasmas , vol. 23, 2016, 022504). The theory assumes that the plasma in and around a filament is homogeneous and cold. A detailed scattering analysis reveals a variety of common features that exist among the three distinctly different RF waves. These common attributes can be inferred intuitively based on an examination of the cold plasma dispersion relation. The physical intuition is a useful step to understanding experimental observations on scattering, as well as results from simulations that include general forms of edge plasma turbulence. While a filament can affect the propagation of RF waves, the radiation force exerted by the waves can influence the filament. The force on a filament is determined using the Maxwell stress tensor. In 1905, Poynting was the first to evaluate and measure the radiation force on an interface separating two different dielectric media (Poynting, London Edinburgh Dublin Philos. Mag. J. Sci. , vol. 9, 1905, pp. 393–406). For ordinary light propagating in vacuum and incident on a glass surface, Poynting noted that the surface is ‘pulled’ towards the vacuum. In a magnetized cold plasma, there are two independent wave modes. Even if only one of these modes is excited by an RF antenna, a filament will couple power to the other mode: a consequence of electromagnetic boundary conditions. This facet of scattering has consequences on the radiation force that go beyond Poynting's seminal contribution. The direction of the force depends on the polarization of the incident wave and on the mode structure of the waves inside and in the vicinity of a filament. It can either pull the filament toward the RF source or push it away. For slow lower hybrid waves, filaments with densities greater than the ambient density are pulled in, while filaments with lower densities are pushed out, thereby enhancing the density in front of the antenna. In the case of fast helicon and ion cyclotron waves, the direction of the force depends on the plasma and wave parameters; in particular, on the ambient density. The radiation force, in all three frequency ranges, is large enough to affect the motion of a filament and could be measured experimentally. This also suggests the possibility of modifying the edge turbulence using RF waves.

Physics↗
DOE OSTI2022

Interaction of radio frequency waves with cylindrical density filaments -- scattering and radiation pressure

The propagation of radio-frequency (RF) waves in tokamaks can be affected by filamentary structures, or blobs, that are present in the edge plasma and the scrape-off layer. The difference in the permittivity between the surrounding plasma and interior of a filament leads to reflection, refraction and diffraction of the waves. This, in turn, can affect the power flow into the core of the plasma and reduce the efficiency of heating and/or current generation. The scattering of RF waves, lower hybrid, helicon and ion cyclotron waves, by a single cylindrical filament, embedded in a background plasma, is studied using a full-wave analytical theory developed previously (Ram & Hizanidis, Phys. Plasmas, vol. 23, 2016, 022504). The theory assumes that the plasma in and around a filament is homogeneous and cold. A detailed scattering analysis reveals a variety of common features that exist among the three distinctly different RF waves. These common attributes can be inferred intuitively based on an examination of the cold plasma dispersion relation. The physical intuition is a useful step to understanding experimental observations on scattering, as well as results from simulations that include general forms of edge plasma turbulence. While a filament can affect the propagation of RF waves, the radiation force exerted by the waves can influence the filament. The force on a filament is determined using the Maxwell stress tensor. In 1905, Poynting was the first to evaluate and measure the radiation force on an interface separating two different dielectric media (Poynting, London Edinburgh Dublin Philos. Mag. J. Sci., vol. 9, 1905, pp. 393–406). For ordinary light propagating in vacuum and incident on a glass surface, Poynting noted that the surface is ‘pulled’ towards the vacuum. In a magnetized cold plasma, there are two independent wave modes. Even if only one of these modes is excited by an RF antenna, a filament will couple power to the other mode: a consequence of electromagnetic boundary conditions. This facet of scattering has consequences on the radiation force that go beyond Poynting's seminal contribution. The direction of the force depends on the polarization of the incident wave and on the mode structure of the waves inside and in the vicinity of a filament. It can either pull the filament toward the RF source or push it away. For slow lower hybrid waves, filaments with densities greater than the ambient density are pulled in, while filaments with lower densities are pushed out, thereby enhancing the density in front of the antenna. In the case of fast helicon and ion cyclotron waves, the direction of the force depends on the plasma and wave parameters; in particular, on the ambient density. The radiation force, in all three frequency ranges, is large enough to affect the motion of a filament and could be measured experimentally. This also suggests the possibility of modifying the edge turbulence using RF waves.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Solar-powered self-descaling seesaw extractor for lithium production from seawater

The low Li + concentration and the abundance of competing ions limit the efficiency of lithium extraction from seawater. Here, in this work, we report a solar-powered seesaw extractor (SPSE) to boost Li + adsorption while minimizing scaling caused by competing ions during photothermal evaporation. The SPSE features a sandwich architecture, with a hydrophilic adsorbent layer placed between two hydrophobic photothermal layers. The seesaw configuration enables Li + to be elevated and concentrated through evaporation to overcome sluggish adsorption kinetics, while the associated salt scaling is removed by the seesawing motion. As a demonstration, we assembled 60 SPSEs into a 3 × 20 array that achieved a 15.5-fold increase in local Li + concentration and a 69.1% improvement in Li + uptake over 120 h, with a Li + /Na + separation factor exceeding 370,000.

localized enrichment↗
DOE OSTI2022

Editorial for focus on nanophase materials for next-generation lithium-ion batteries and beyond

Lithium-ion batteries (LIBs) have revolutionized our society in many respects, and we are expecting even more favorable changes in our lifestyles with newer battery technologies. In pursuing such eligible batteries, nanophase materials play some important roles in LIBs and beyond technologies. Here, stimulated by their beneficial effects of nanophase materials, we initiated this Focus. Excitingly, this Focus collects 13 excellent original research and review articles related to the applications of nanophase materials in various rechargeable batteries, ranging from nanostructured electrode materials, nanoscale interface tailoring, novel separators, computational calculations, and advanced characterizations.

25 ENERGY STORAGE↗
DOE OSTI2020

Femtosecond photoemission electron microscopy of surface plasmon polariton beam steering via nanohole arrays

Directional control over surface plasmon polariton (SPP) waves is a prerequisite for the development of miniaturized optical circuitry. Here, the efficacy of single and dual component SPP steering elements is explored through photoemission electron microscopy. Our imaging scheme relies on two-color photoemission and counter-propagating SPP generation, which collectively allow SPPs to be visualized in real space. Wave-vector difference mixing between two-dimensional arrays of nanoholes and photon momenta enables SPP steering with directionality governed by the array lattice constant. The magnitude of grating momentum required to achieve counter-propagation guarantees efficient steering over the full range of the negative half-space. In our dual component configuration, separate SPP generation and Bragg diffraction based steering optics are employed. We find that array Bragg planes principally influence the SPP angles through the array band structure, which allows us to visualize both positive and negative refractory waves.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

First simultaneous measurement of the γ-ray and neutron emission probabilities in inverse kinematics at a heavy-ion storage ring

The probabilities for γ-ray and particle emission as a function of the excitation energy of a decaying nucleus are valuable observables for constraining the ingredients of the models that describe the deexcitation of nuclei near the particle emission threshold. These models are essential in nuclear astrophysics and applications. In this paper, we have for the first time simultaneously measured the γ-ray and neutron emission probabilities of 208 Pb. The measurement was performed in inverse kinematics at the Experimental Storage Ring (ESR) of the GSI/FAIR facility, where a 208 Pb beam interacted through the 208 Pb (p,p') reaction with a hydrogen gas jet target. Instead of detecting the γ rays and neutrons emitted by 208 Pb, we detected the heavy beamlike residues produced after γ and neutron emission. These heavy residues were fully separated by a dipole magnet of the ESR and were detected with outstanding efficiencies. The comparison of the measured probabilities with model calculations has allowed us to test and select different descriptions of the γ-ray strength function and the nuclear level density available in the literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Evaluation of the lgnitability Hazards in Remediated Nitrate Salt Waste

The hazards associated with the characteristic of ignitability in remediated nitrate salt (RNS) waste containing nitric acid (HNO 3 ) and metal nitrate salts, currently stored at the Waste Control Specialists (WCS) facility near Andrews, Texas have been evaluated. For these waste drums there are two ignitability hazards that may apply, each separately distinguished from the other and uniquely correlated to one of two competing reaction mechanisms. One ignitability hazard, designated the autocatalytic thermal runway, is uniquely correlated to an acid/base reaction of hydrolysis of a hydrated metal nitrate salt. The other applicable ignitability hazard, designated the oxidizer property, is uniquely correlated to a redox disproportionation reaction involving an anhydrous metal nitrate salt. Which reaction mechanism pathway is accessible to a given metal nitrate, and therefore which ignitability hazard may apply, depends on the acidity of the metal ion and its corresponding capacity to maintain coordination with water.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Separated waste stream immobilization of iodine and off-gas caustic scrubber solution (Final Report)

In this work, the approach was to immobilize the CS solution in a glass-bonded composite of cancrinite/sodalite. The synthesis of ceramic waste forms was accomplished by low-temperature (~90°C) processes developed by the team in the framework of a previous NEUP project. By building on our earlier efforts for iodine waste forms, we minimized the schedule and technical risk while still providing novel process demonstrations for the off-gas waste forms. In the case of AgI-based sorbents, a proof-of-concept stripping process was shown to remove iodine from AgI by converting it to NaI(aq) followed by immobilization of these ions in iodosodalite (ISOD), which could be glass-bonded in the same way as for the CS solution cancrinite/sodalite powders.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Metal Ion Control of Photoinduced Electron Spin Polarization in Electronic Ground States

The sign and intensity of photoinduced electron spin polarization (ESP) in the electronic ground doublet states ( 2 S o /D o ) of chromophore-radical complexes can be controlled by changing the nature of the metal ion. The complexes consist of an organic radical (nitronylnitroxide, NN) covalently attached to a donor acceptor chromophore via a meta-phenylene bridge, (bpy)M(CAT-m-Ph-NN) (1) (bpy = 4,4’-di-tert-butyl-2,2’-bipyridine, M = Pd II (1-Pd) or Pt II (1-Pt), CAT = 3-tert-butylcatecholate, m-Ph = meta-phenylene). In both complexes, photoexcitation with visible light pro-duces an initial exchange-coupled, 3-spin (bpy •- , CAT +• = semiquinone (SQ) and NN • ), charge-separated doublet 2 S 1 (S = chromophore excited spin singlet configuration) excited state that rapidly decays to the ground state via a 2 T 1 (T = chromophore excited spin triplet configuration) state. This process is not expected to be spin selective and only very weak emissive ESP is found for 1-Pd. In contrast, strong absorptive ESP is generated in 1-Pt. Furthermore, it is postulated that zero-field splitting induced transitions between the chromophoric 2 T 1 and 4 T 1 states (1-Pd and 1-Pt) and spin-orbit induced transitions between 2 T 1 and NN-based quartet states (1-Pt) ac-count for the differences in polarization.

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

Deconvoluting the benefits of porosity distribution in layered electrodes on the electrochemical performance of Li-ion batteries

Thick Lithium Ion Battery (LIB) electrodes suffer from poor rate capability and high ionic impedance due to their thickness and mesostructure. Therefore, optimizing thick electrode architectures becomes crucial. In this work, we report a systematic assessment of the ionic resistance in heterogeneous porous electrodes through the combination of computational simulations using a 4D-resolved model and experimental measurements. The first part of the study is devoted to a general assessment of Electrochemical Impedance Spectroscopy (EIS) spectra, mapping the impact of ionic and electronic resistances on the overall impedances of uncalendered and calendered LiNi 1/3 Mn 1/3 Co 1/3 O 2 , LiFePO 4 and graphite electrodes. In the second part, in silico-generated electrodes with different porosities are used in computational EIS simulations to analyze the impact of the electrode porosity on the ionic impedance. As expected, the results show that a lower porosity leads to a higher ionic impedance because of a higher electrode tortuosity factor. Furthermore, in silico-generated electrodes with different porosities were stacked and assembled to create heterogeneities of porosity along the thickness, and used in computational EIS and galvanostatic discharge simulations. The computational results show that the porosity heterogeneity along the electrode thickness has a significant effect on the ionic impedance and capacity of the electrode. The electrode architecture with progressively decreasing porosity from separator to current collector shows the highest performance, a trend validated by our in house experimental EIS and galvanostatic discharge also reported in this manuscript. Overall, we conclude that the ionic resistance in a thick electrode can be effectively reduced through proper tuning of the porosity heterogeneity. The proposed heterogeneous electrode architectures presented here could enormously help building efficient thick electrodes for LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Cooperative chemical adsorption of acid gases in functionalized metal-organic frameworks

A system and method for acid gas separations using porous frameworks of metal atoms coordinatively bound to polytopic linkers that are functionalized with basic nitrogen ligands that expose nitrogen atoms to the pore volumes forming adsorption sites. Adjacent basic nitrogen ligands on the metal-organic framework can form an ammonium from one ligand and a carbamate from the other. The formation of one ammonium carbamate pair influences the formation of ammonium carbamate on adjacent adsorption sites. Adsorption of acid gas at the adsorption sites form covalently linked aggregates of more than one ammonium carbamate ion pair. The acid gas adsorption isotherm can be tuned to match the step position with the partial pressure of acid gas in the gas mixture stream through manipulation of the metal-ligand bond strength by selection of the ligand, metal and polytopic linker materials.

36 MATERIALS SCIENCE↗