Demonstration of long-term stability of solid adsorbents for direct air capture of carbon dioxide under real-world working conditions
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36 MATERIALS SCIENCE↗
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Batch Scale Production of 3D Printed Extraction Sorbents Using a Low-Cost Modification to a Desktop Printer
This study reports a simple modification to a commercial resin 3D printer that significantly reduces the amount of prepolymer material needed for the production of extraction sorbents. Here, the modified printing platform is demonstrated in the printing of two imidazolium-based ionic liquid (IL) monomers. Two geometries resembling a blade-type polymeric ionic liquid (PIL) sorbent used in thin-film microextraction and a fiber-type sorbent used in solid-phase microextraction (SPME) were printed. The SPME PIL sorbents were used to extract 10 organic contaminants, including plasticizers, antimicrobial agents, UV filters, and pesticides, from water followed by high-performance liquid chromatographic (HPLC) analysis. To compare the extraction performance of the SPME sorbents, seven fibers printed with the same prepolymer composition from the same printing batch as well as different batches were evaluated. The results revealed highly reproducible extraction efficiencies for all tested sorbents with no statistical difference in their extraction performance. Method validation showed acceptable linearity ($R$ 2 > 0.92) for all analytes with limits of detection and limits of quantification ranging from 0.13 to 45 μg L –1 and 0.43 to 150 μg L –1 , respectively.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Understanding and mitigating degradation in amine-based sorbents for CO 2 direct air capture
The success of direct air capture (DAC) of CO 2 depends on sorbents that combine high capacity, low energy requirements, and long-term durability. Amine-based sorbents-including solid-supported aminopolymers, grafted amines, and amine-functionalized resins-remain the leading candidates, but their limited lifetimes drive up costs and constrain deployment. In this review, we outline the current understanding of amine-based sorbent degradation with an emphasis on clearly identifying what is known about structure-property-performance relationships, as well as important knowledge gaps. More specifically, we discuss how polymer chemistry, sorbent design variables, and environmental and process conditions contribute to performance loss. In parallel, we outline how advances in spectroscopy, modeling, and accelerated testing are beginning to illuminate chemical and physical degradation mechanisms. Looking forward, we identify future research directions that will be critical for gaining a deeper understanding of degradation, as well as opportunities for developing innovative mitigation strategies for improving the lifetime of amine-based sorbents.
organic↗
Integrating crystallographic and computational approaches to carbon-capture materials for the mitigation of climate change
Here, this article presents an overview of the current state of the art in the structure determination of microporous carbon-capture materials, as discussed at the recent NIST workshop “Integrating Crystallographic and Computational Approaches to Carbon-Capture Materials for the Mitigation of Climate Change”. The continual rise in anthropogenic CO 2 concentration and its effect on climate change call for the implementation of carbon capture technologies to reduce the CO 2 concentration in the atmosphere. Porous solids, including metal–organic frameworks (MOFs), are feasible candidates for gas capture and storage applications. However, determining the structure of these materials represents a significant obstacle in their development into advanced sorbents. The existing difficulties can be overcome by integrating crystallographic methods and theoretical modeling. The workshop gathered experimentalists and theorists from academia, government, and industry to review this field and identify approaches, including collaborative opportunities, required to develop tools for rapid determination of the structures of porous solid sorbents and the effect of structure on the carbon capture performance. We highlight the findings of that workshop, especially in the need for reference materials, standardized procedures and reporting of sorbent activation and adsorption measurements, standardized reporting of theoretical calculations, and round-robin structure determination.
36 MATERIALS SCIENCE↗
Discerning molecular-level CO 2 adsorption behavior in amine-modified sorbents within a controlled CO 2 /H 2 O environment towards direct air capture
Sorbents designed for direct air capture (DAC) play a crucial role in the pursuit of achieving net-zero carbon dioxide emissions. This study elucidates CO 2 adsorption from dilute, humidified CO 2 streams onto an amine-modified benchmark DAC adsorbent via solid-state NMR spectroscopy. Various NMR techniques, including 1D 1 H MAS, 13 C MAS, 2D 1 H– 13 C HETCOR NMR, and 1 H R 2 and R 1ρ relaxometry reveal the impact of CO 2 partial pressure and H 2 O on CO 2 adsorption behavior. Here we find that CO 2 concentration governs the stepwise formation of ammonium carbamate, carbamic acid, and physisorbed CO 2 , where relative humidity (RH) at a desired low (<400 ppm) CO 2 loading affects total CO 2 uptake. The relaxation studies reveal the cooperative or competitive nature of H 2 O–CO 2 sorption in CO 2 -dilute humid gas, and in particular polymer swelling upon humidification. From those results, we demonstrate that the observed absorption capacity enhancement by humidity is caused by pore opening due to sorbent swelling, and not by bicarbonate formation. This NMR-discerned speciation provides insights into sorption behavior at different RHs in dilute CO 2 gas streams, simulating real-world atmospheric conditions, and governs the design of efficient and adaptable material-process combinations for solid sorbent DAC.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Copper and bismuth-based sorbent characterization in simulated iodine off-gas streams
The effective capture of volatile radioiodine, a fission product present in used nuclear fuel (UNF), is of paramount importance for development of used fuel reprocessing schemes to prevent release of radioiodine during unit operations and to meet regulatory standards for air emissions. A well-studied method for iodine capture in off-gas streams is the use of silver-functionalized zeolite phases (AgZ), which exploit chemisorption of I to Ag. Advances into other Ag-functionalized materials, including aerogels and metal organic frameworks (MOFs), are underway [1]. Additional metals with the capability to chemisorb iodine, including Cu, Bi, and Sn, [1] are being evaluated as alternatives to Ag for potential applicability to iodine management in off-gas systems. The design of novel functionalized sorbents with Cu and Bi, including composites with metal particles embedded in PAN substrates [2] and composites with metal sulfides embedded in PAN [3], is an ongoing area of study for improved iodine capture. Previously reported work on novel PAN-based metal sorbents has provided the synthesis, characterization, and iodine capture efficiency of this new class of sorbent. Specifically, the metal sulfide PAN composites are found to be easy to produce and reproduce, as well as having a high iodine loading potential under static conditions [3]. Due to the favorable testing previously performed with metal sulfide PAN composites, further testing into the performance of these composites under gas streams containing I2(g) in combination with NO2(g) and H2O(g) is needed. Humid streams of NO2(g) may arise from dissolver off-gas streams, when used fuel is dissolved in HNO3(aq) [4]. NO2(g) has been found to reduce AgZ sorption capacity for I because of oxidation of Ag, the chemisorbing agent, to Ag2O [5]. It follows that performance evaluation of novel sorbents under highly oxidizing conditions such as NO2(g) streams is critical. Therefore, the objective of this study is to determine the effect of flowing NO2(g) and H2O(g) streams on iodine sorption capacity and sorbent performance. This work utilizes custom-built gas handling capabilities for sorbent exposure along with solid-state characterization techniques to assess the physical and chemical properties of sorbents before and after exposure.
copper, bismuth, iodine capture, iodine sorbent, p↗
A Molecular Compound for Highly Selective Purification of Ethylene
Purification of C 2 H 4 from an C 2 H 4 /C 2 H 6 mixture is one of the most challenging separation processes, which is achieved mainly through energy-intensive, cryogenic distillation in industry. Sustainable, non-distillation methods are highly desired as alternatives. We discovered that the fluorinated bis(pyrazolyl)borate ligand supported copper(I) complex {[(CF 3 ) 2 Bp]Cu} 3 has features very desirable in an olefin–paraffin separation material. It binds ethylene exclusively over ethane generating [(CF 3 ) 2 Bp]Cu(C 2 H 4 ). This molecular compound exhibits extremely high and record ideal adsorbed solution theory (IAST) C 2 H 4 /C 2 H 6 gas separation selectivity, affording high purity (>99.5 %) ethylene that can be readily desorbed from separation columns. In-situ PXRD provides a “live” picture of the reversible conversion between [(CF 3 ) 2 Bp]Cu(C 2 H 4 ) and the ethylene-free sorbent in the solid-state, driven by the presence or removal of C 2 H 4 . As a result, molecular structures of trinuclear {[(CF 3 ) 2 Bp]Cu} 3 and mononuclear [(CF 3 ) 2 Bp]Cu(C 2 H 4 ) are also presented.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Role of Polymer Architecture in CO 2 Capture from Air Using Supported Poly(alkylenimine)s: Linear vs Branched Polymers
Direct air capture (DAC) of CO 2 coupled with geologic storage is a promising climate change mitigation strategy, with some applications employing amines supported on porous solids as CO 2 sorbents. While branched poly(ethylenimine) (PEI) is the standard benchmark amine material, it suffers from limited oxidative stability. Poly(propylenimine) (PPI), as an alternative, has previously demonstrated improved resistance to degradation under harsh oxidative conditions. Linear and branched PEI are commercially available, though at different molecular weights, while PPI is not commercially available. For this reason, a comparative study of all four polymers (linear PEI, branched PEI, linear PPI, branched PPI) has not been reported for DAC. In this study, we synthesize and compare low-molecular-weight (∼800 g/mol) linear (L) and branched (B) PEI and PPI supported on a model support, SBA-15 silica. These materials are evaluated for CO 2 adsorption under dry, DAC-relevant conditions (400 ppm of CO 2 , 30 °C). LPPI exhibited the highest amine efficiency at all loadings, reaching a maximum of 0.14 mmol CO 2 /mmol N, outperforming BPEI, while LPEI consistently showed the lowest uptake capacity. Temperature-programmed desorption reveals that the structure of the amine polymer impacts the CO 2 binding strength, with branched polymers displaying higher desorption energies of 102−111 kJ/mol. In situ infrared spectroscopy experiments show that all sorbents preferentially capture CO 2 as ammonium carbamate. Isobaric CO 2 uptake studies further underscore the influence of polymer mobility and support pore crowding on performance, while demonstrating the sorbents’ performance at elevated temperatures and CO 2 concentrations. All materials demonstrated good stability over 25 adsorption−desorption cycles using thermal regeneration in an inert gas purge, with only BPPI displaying a 10−11% decrease in capacity/amine efficiency during cycling, possibly due to the loss of low molecular weight, oligomeric amines. This is the first side-by-side comparison of the CO 2 sorption properties of linear and branched PEI and PPI with similar molecular weights. These findings highlight the significant role of polymer architecture in CO 2 capture efficiency and inform future designs of durable, high-performance DAC sorbents.
adsorbents↗
Regenerable non-aqueous basic immobilized amine slurries for removal of CO2 from a gaseous mixture and a method of use thereof
The disclosure provides a composition for the separation of CO2 from a gaseous mixture and a method of use thereof. The composition comprises solid Basic Immobilized Amine Sorbents (BIAS) suspended in silicone oil. The method of use comprises contacting the gaseous mixture with a sorbent slurry comprising Basic Immobilized Amine Sorbents (BIAS) and silicone oil to at least partially absorb the CO2 from the gaseous mixture, and regenerating the BIAS slurry by causing desorption of the CO2.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
High-Performance CO 2 Capture from Air by Harnessing the Power of CaO- and Superbase-Ionic-Liquid-Engineered Sorbents
Direct air capture (DAC) of CO 2 by solid porous materials represents an attractive “negative emission” technology. However, state-of-the-art sorbents based on supported amines still suffer from unsolved high energy consumption and stability issues. For this work, taking clues from the CO 2 interaction with superbase-derived ionic liquids (SILs), high-performance and tunable sorbents in DAC of CO 2 was developed by harnessing the power of CaO- and SIL-engineered sorbents. Deploying mesoporous silica as the substrate, a thin CaO layer was first introduced to consume the surface-OH groups, and then active sites with different basicities (e. g., triazolate and imidazolate) were introduced as a uniformly distributed thin layer. The as-obtained sorbents displayed high CO 2 uptake capacity via volumetric (at 0.4 mbar) and breakthrough test (400 ppm CO 2 source), rapid interaction kinetics, facile CO 2 releasing, and stable sorption/desorption cycles. Operando diffuse reflectance infrared Fourier transformation spectroscopy (DRIFTS) analysis under simulated air atmosphere and solid-state NMR under 13 CO 2 atmosphere demonstrated the critical roles of the SIL species in low-concentration CO 2 capture. The fundamental insights obtained in this work provide guidance on the development of high-performance sorbents in DAC of CO 2 by leveraging the combined advantages of porous solid scaffolds and the unique features of CO 2 -philic ionic liquids.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Sr 1-x Ca x Fe 1-y Co y O 3-δ as facile and tunable oxygen sorbents for chemical looping air separation
Abstract Chemical looping air separation (CLAS) is a promising technology for oxygen generation with high efficiency. The key challenge for CLAS is to design robust oxygen sorbents with suitable redox properties and fast redox kinetics. In this work, perovskite-structured Sr 1-x Ca x Fe 1-y Co y O 3 oxygen sorbents were investigated and demonstrated for oxygen production with tunable redox properties, high redox rate, and excellent thermal/steam stability. Cobalt doping at B site was found to be highly effective, 33% improvement in oxygen productivity was observed at 500 °C. Moreover, it stabilizes the perovskite structure and prevents phase segregation under pressure swing conditions in the presence of steam. Scalable synthesis of Sr 0.8 Ca 0.2 Fe 0.4 Co 0.6 O 3 oxygen sorbents was carried out through solid state reaction, co-precipitation, and sol-gel methods. Both co-precipitation and sol-gel methods are capable of producing Sr 0.8 Ca 0.2 Fe 0.4 Co 0.6 O 3 sorbents with satisfactory phase purity, high oxygen capacity, and fast redox kinetics. Large scale evaluation of Sr 0.8 Ca 0.2 Fe 0.4 Co 0.6 O 3 , using an automated CLAS testbed with over 300 g sorbent loading, further demonstrated the effectiveness of the oxygen sorbent to produce 95% pure O 2 with a satisfactory productivity of 0.04 g O2 g sorbent −1 h −1 at 600 °C.
25 ENERGY STORAGE↗
Assessment of Amine-Based CO2BOLs for Direct Air Capture
Direct air capture (DAC) technologies extract CO 2 from the atmosphere for CO 2 storage, or utilization. Capturing CO 2 from the air is the most expensive application of carbon capture because CO 2 in the atmosphere is very dilute. There are limited number of CO 2 capture technologies for DAC application. This project aims at developing an energy efficient technology for DAC, leveraging two PNNL’s chemistries (solid and liquid CO 2 capture). Three CO 2 capture sorbents consisting of amine based CO 2 BOLs immobilized in mesoporous silica were designed, synthesized, and tested. These sorbents had ~ 19-23 wt.% amine loadings which is lower than typical amine-based silica sorbents. The surface area and pore volumes of these solid supported CO 2 BOLs are lower compared to those of the pristine silica support. The CO 2 capture performance of these materials was significantly lower than the typical silica supported amines due to low amine loading and higher molecular weight with low amine density. These results show that immobilize CO 2 BOLs in silica are not viable materials for removing CO 2 from ambient air. This project also designed, synthesized at tested liquid solvents for DAC application. Solvent properties that is vapor pressure, CO 2 uptake capacity, kinetics, and viscosity for three novel solvents were evaluated. The CO 2 uptake capacity for one of the most promising amine-based solvent BEPBEGDA was the highest at 13.2 wt% corresponding to 97 mol%. The vapor pressure of the BEPBEGDA solvents were very low at 80 °C compared to other solvents making them suitable for DAC application. The effect of humidity on the CO 2 capture performance of these solvents was evaluated which shows that presence of moisture doesn’t have a negative effect on the CO 2 uptake performance but makes it slightly better. The performances of these solvents were slightly below that of the 0.1M NaOH solution tested under similar conditions. Despite of the slightly lower CO 2 uptake, it is expected that these liquid solvents will have lower regeneration temperature and minimum evaporative losses due their low vapor pressure. Future work will focus on optimization of the liquid solvents for DAC application to improve both CO 2 capture efficiency and capacity without viscosity and vapor pressure increase. Testing of these solvents under DAC conditions using a gas liquid contactor that mimic industrial applications is needed. Solvent cost projection, techno-economic analysis and life cycle analysis are required to evaluate economic viability of this technology.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A series of cation-modified robust zirconium-based metal–organic frameworks for carbon dioxide capture
Metal–organic frameworks (MOFs) represent one of the most promising porous solids for possible use as sorbents to control and reduce the greenhouse gas emission. Studies have shown that open metal sites (OMS) interact strongly with carbon dioxide and thus, serve as efficient binding sites for CO 2 capture. However, many OMS-bearing MOFs are lack of framework stability and often have high regeneration temperature. To seek ways to solve the stability issue, we designed a series of isoreticular MOFs, Zr-tcpb-COOM (M = alkali/alkaline earth metal), by exchange of protons with metal ions on Zr-tcpb-COOH via post-synthetic modification (PSM). The pristine MOF (Zr-tcpb-COOH) has a very robust framework. The PSM process does not deteriorate the framework stability but creates metal binding sites that form strong bonds with carbon dioxide. The results show that at low CO 2 pressure, the uptake amount is enhanced considerably using Zr-tcpb-COOM and is in trend of increasing atomic number (Li + < Na + < K + < Ca 2+ ). High adsorption selectivity (CO 2 /N 2 IAST selectivity (15 : 85) = 539.5) is also achieved for CO 2 over N 2 at room temperature. This approach offers a feasible method to improve CO 2 capture capacity, especially at low concentrations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Crystalline Aluminosilicates for Radionuclide Remediation
Crystalline aluminosilicates have a wide range of applications such as media for the capture and/or immobilization of radionuclides. Several different types of metal-exchanged zeolites have been successfully demonstrated as effective sorbents for gaseous, aqueous, or solid-state capture and immobilization of radionuclides including iodine [e.g., I2(g), CH3I(g)], xenon, krypton, radium (e.g., 226Ra and 228Ra), selenium (e.g., 79Se6+), technetium (e.g., 99TcO4-), strontium (e.g., 90Sr2+), cesium (e.g., 135Cs+, 137Cs+), mixed alkali halide streams (i.e., iodide and chloride salts), and actinides (e.g., U6+, Th4+). These zeolites include sodalite (SOD), mordenite (MOR or Z-type), faujasite (FAU), Linde type-A (LTA), cancrinite (CAN), gismondine (GIS), and heulandite (or clinoptilolite) (HEU). The structural building blocks of these seven materials vary from cages (e.g., a-cages, ß-cages, e-cages) to channels linking various cage types and these are mostly comprised of aluminosilicates. This chapter will delve into the crystallographic differences between these framework materials and provide a brief overview of literature data where these seven crystalline aluminosilicates have been utilized for the capture and/or immobilization of radionuclides. Metal-exchanged zeolites (e.g., MOR, FAU, LTA) have often been the source of study for gaseous capture of iodine where the more promising compositions include Ag-exchanged sorbents; these types of materials can be made in a variety of robust forms including berl saddles and extrudates. Sodalite can be used as an immobilization strategy for halide waste streams (e.g., Cl, I), including those from electrochemical reprocessing of used nuclear fuel, as well as TcO4–. Cancrinite has been demonstrated to enhance sorption capacity of sediments for several problematic ionic radionuclides including Cs+, SeO42–, and TcO4–. Actinides such as U6+ and Th4+ have been successfully captured from solutions using MOR, FAU, LTA, and HEU-type aluminosilicates. Finally, mixtures of aluminosilicates have been included in a set of zeolite materials that show promise as sorbents for 226Ra and 228Ra removal from mine waters.
zeolites, aluminosilicates, radionuclide remediati↗
Enhanced Arsenic (III and V) Removal in Anoxic Environments by Hierarchically Structured Citrate/FeCO 3 Nanocomposites
Novel citrate/FeCO 3 nanocomposites (CF-NCs) were synthesized for effective arsenic (III and V) sorption with constant addition of Fe2+ into HCO 3 - solution in the presence of citrate. This paper is the first report on the formation of CF-NCs, and in this study we investigate the mechanisms of arsenic uptake by the sorbent under anoxic conditions through various solid- and liquid-phase spectroscopic methods, including X-ray absorption spectroscopy. In CF-NCs, citrate was found to be incorporated into the structure of siderite (up to 17.94%) through (Fe 2+ citrate) - complexes. The crystal morphology of rhombohedral siderite was changed into hierarchically nanostructured spherical aggregates composed of several sheet-like crystals, which improved the surface reactivity in the presence of sufficient citrate. Compared to pure siderite (15.2%), enhanced removal of As(III) in the range of 19.3% to 88.2% was observed, depending on the amount of incorporated citrate. The maximum sorption capacities of CF-NCs for As(III) and As(V) were 188.97 and 290.22 mg/g, respectively, which are much higher than those of previously reported siderite-based adsorbents. It was found that arsenic (III and V) sorption on CF-NCs occurred via bidentate corner-sharing surface complexation, predominantly without changes in the arsenic oxidation states. These results suggest that arsenic (III and V) can be attenuated by siderite in anoxic environments, and this attenuation can be even more effective when siderite is modified by incorporation of organic compounds such as citrate.
54 ENVIRONMENTAL SCIENCES↗
Strategies for design and synthesis of porous liquids toward carbon capture and separation
Porous liquids (PLs) represent a promising category of sorbents in carbon capture and separation capable of integrating the advantages of flowing liquid and porous solid systems. Well-defined pores were engineered into liquid sorbents via liquifying molecules with stiff interior voids, dissolving rigid porous hosts in flowing liquids, or dispersing porous frameworks in high steric hindrance solvents, producing type I, II, or III PLs, respectively. Unique features of PLs have triggered broad interest in exploring their applications in carbon capture and separation, in which diverse design strategies, synthesis approaches, and enhanced performance have been reported. Here, in this minireview, recent progress in the design, synthesis, and structural engineering of PLs and efforts towards the optimization of their carbon capture and separation behavior will be summarized, including the comparison between PLs with varied types. Porosity engineering into liquid sorbents provides opportunities to resolve challenging issues in conventional sorption and separation systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Measurement of isosteric heat of gas adsorption and Brunauer–Emmett–Teller (BET) surface area using a quartz crystal microbalance
The study of gas adsorption on a solid surface evaluates the affinity between sorbate gas and sorbent substrate and factors that contribute to this. This report presents a test platform for adsorption experiments of various gases on various solid surfaces. Controlled environmental conditions enable investigations in materials surface science and increase the consistency among adsorption data. The system utilizes a quartz crystal microbalance to perform gravimetric analysis of deposition and adsorption, enabling investigation of the interaction of gaseous molecules with solid surfaces. In this study, a quartz crystal microbalance as gas adsorption detector was integrated with an environmental chamber to create a versatile tool for gas adsorption experiments on thin films. Experimental operation of this apparatus was demonstrated via acquisition of the adsorption isotherms of cyclohexane vapor on a gold surface at 55 and 70 °C. The result indicated International Union of Pure and Applied Chemistry Type II adsorption. Consequentially, application of the Brunauer–Emmett–Teller model to the isotherm data subject to predefined criteria for linear region selection yielded a surface area of the sorbent of 0.53 cm2 at 55 °C. From the monolayer region of the isotherms, the isosteric heat of adsorption of the cyclohexane vapor on gold was calculated to be 37 kJ mol-1.
47 OTHER INSTRUMENTATION↗
Net Electronic Charge as an Effective Electronic Descriptor for Oxygen Release and Transport Properties of SrFeO 3 -based Oxygen Sorbents
Perovskite oxides, as oxygen sorbents, exhibit excellent potential in thermochemical redox applications such as chemical looping air separation (CLAS), resulting from their excellent redox properties and high tunability. The structural and compositional flexibility of perovskites, while making these mixed oxides highly versatile, also poses challenges for their design and optimization. Moreover, the elevated operating temperature and dynamic oxygen partial pressure swings during redox processes add additional complications for oxygen sorbent design. From a fundamental standpoint, finding simple yet effective descriptors for the effect of cation substitutions on oxygen sorbents’ redox and oxygen transport properties are of significant importance for rational optimization of perovskite-based oxygen sorbents. In the present study, a series of A/B-site-doped SrFeO 3-δ perovskites are investigated using density functional theory (DFT) + U simulations. From these simulations, an effective electronic structural descriptor, the net electronic charge (Δe) of oxygen anions, is extracted based on its excellent correlations with vacancy formation energy, experimentally derived oxygen capacity, and oxygen vacancy migration barrier. Overall, these findings provide an effective tool to correlate the oxygen sorbents’ redox performances with a simple yet physically meaningful descriptor for rational design and optimization of perovskites in the context of CLAS.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗