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At least 37 records · Page 2

Surface enhanced performance of La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3-δ cathodes by infiltration Pr-Ni-Mn-O progress

Herein the present study reports the enhancement of electrochemical oxygen reduction activity of porous La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3–δ (LSCF) cathodes by coating a thin film of Pr-Ni-Mn oxide (PNM5) using a multi-step infiltration process. XRD examination reveals that PNM5 mainly contains a multiphase mixture of Pr 6 O 11 , PrNiO 3 , MnO and NiO. SEM morphology shows a thin PNM5 film and small particles are formed on the surface of LSCF backbone particles. Impedance spectrum analysis indicates that PNM5 infiltrated LSCF exhibits dramatically reduced polarization resistance (R p ), reaching R p of 0.244 Ω cm 2 at 973 K, which is one-half of the baseline LSCF cathode. The activation energy of LSCF cathodes infiltrated with PNM5 is 1.45 eV, slightly lower than the baseline LSCF cathode (1.77 eV). Distribution of relaxation time (DRT) function analysis shows PNM5 infiltration layer significantly promotes the oxygen reduction reaction (ORR) of cathode surface. With the increase in firing temperature, the total resistance increases and R p changes from ion transport to oxygen reduction reaction. Degradation rate of the PNM5-infiltrated LSCF is also lower, 0.02168% vs 0.07093% for the baseline LSCF over a 200-h period. A single cell testing indicated that the peak power density of the PNM5-infiltrated cell was increased by 140.66%. Overall, PNM5 could be a potential catalyst for boosting the performance of a commercial LSCF cathode for solid oxide fuel cells (SOFC).

36 MATERIALS SCIENCE↗

Effect of CMAS viscosity on the infiltration depth in thermal barrier coatings of different microstructures

Calcium magnesium aluminum silicate (CMAS) is one of the leading concerns for the gas turbine industry. The effects of CMAS viscosity and the coating microstructure on CMAS infiltration depth were explored by conducting a time dependent interaction study. Three CMAS compositions were used from literature, and their viscosities predicted through FactSage viscosity module were drastically different. The interaction was carried out on three different TBCs synthesized using the solution precursor plasma spray process (SPPS): two of the TBCs were made of yttrium aluminum garnet (YAG) having different microstructures that promote different modes of CMAS infiltration, and one TBC was made of gadolinium zirconate (GZO). All samples had stress relieving vertical cracks and different intensities of horizontally banded porosity, (inter pass boundaries IPBs). A concentration of 100 mg/cm 2 of CMAS was applied on the TBCs which were then subjected to a 5-minute interaction at 1300 °C. Samples were analyzed using scanning electron microscopy (SEM), electron dispersive X-ray spectroscopy (EDXS), and transmission electron microscopy (TEM). Low viscosity CMAS readily penetrated the TBCs while more viscous CMAS showed less penetration. The depth of CMAS infiltration depended on the coating microstructure. In the YAG with IPBs, the CMAS spread horizontally in the IPBs before infiltrating deeper, resulting in reduced infiltration depth compared to other samples in spite of having wider vertical cracks. TEM and EDXS analysis were performed to investigate the phases present in the CMAS-TBC interaction region in YAG. Two regions were chosen, the top TBC surface in direct contact with the sea of CMAS, and the region at the CMAS penetration ended within the coating. Finally, the results showed that no secondary phases like apatite were observed in YAG, thus it can be concluded that the arrest of CMAS happened solely because of CMAS viscosity and the short infiltration time.

36 MATERIALS SCIENCE↗

Infiltration of molten fluoride salts in graphite: Phenomenology and engineering considerations for reactor operations and waste disposal

The possibility and consequences of salt-infiltration in graphite must be evaluated for graphite used in molten salt reactors (MSRs) and fluoride-salt-cooled high-temperature reactors (FHRs), which can be subjected to salt pressures as high as 500 kPa. The volume of graphite porosity infiltrated by salt can be measured by direct infiltration and it can be predicted from the graphite pore size distribution, the surface tension of the salt, and the contact angle between the graphite and the salt. While these three properties are believed to be insensitive to irradiation, the former can be impacted by chronic or acute oxidation, and the latter two are highly sensitive to the chemistry of the salt and to events such as air ingress. For MSRs, predictions based on nominal properties of salt and graphite reveal that few graphite grades would satisfy the 4 vol% limit set in the Molten Salt Reactor Experiment, and even fewer would satisfy the 0.5 vol% design target. For FHRs, infiltration limits have not been defined and depend on the effect of infiltration on graphite properties, which are discussed. A hypothesis is presented for properties that may be impacted by infiltration and for which future studies are needed.

36 MATERIALS SCIENCE↗

Simultaneously improved reversibility and hydrogen production of solid oxide cells through infiltrating air electrode

Among the various fuel cells, solid oxide cells (SOCs) are the unique type that can principally operate reversibly as either fuel cells to produce electricity or as an electrolyser to split water and produce green hydrogen (H 2 ). Nevertheless, the SOCs' reversibility presents enormous challenges that are manifested by the fast degradation through the cycling between fuel cell and electrolysis mode. While the La 0.8 Sr 0.2 MnO 3 /yttria-stabilized zirconia (LSM/YSZ) air electrode possesses significant advantages in terms of high electrical conductivity and high thermal stability under fuel cell mode, the SOCs with the LSM/YSZ air electrode experience rapid performance degradation with catastrophic electrode delamination shortly after switching from fuel cell to electrolysis mode. To prevent such catastrophic delamination and enable the electrolysis H 2 production, a chemical solution with the designed chemistry of SrFe 2 O 4-d was infiltrated into the LSM/YSZ air electrode. The infiltration immediately mitigates the catastrophic delamination, and the infiltrated cells exhibit significantly improved reversibility upon the electrochemical operation. Nanostructure examination reveals nanoscale cracks and second-phase nanograins formed in the air electrode from the baseline cell. By contrast, no delamination was observed at either the micron or the nanoscale for the infiltrated cell, which is attributed to the increased ion conductivity of the Fe-doped LSM mixed conductor induced by the significant interdiffusion between the LSM backbone and infiltrates. Here, this study presents a viable method for preventing electrode delamination while enhancing the durability of H 2 production and power generation for reversible fuel cell/electrolysis cell operation. It further opens new research directions of modifying the electrochemical activity of the electrode of inherently functional cells through the infiltration of the solutions with different chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Reduced Stochastic Resistive Switching in Organic-Inorganic Hybrid Memristors by Vapor-Phase Infiltration

We report resistive random-access memory (RRAM) is promising for next-generation data storage and non-von Neumann computing hardware. However, tuning device switching characteristics and particularly, controlling their stochastic variation remain as critical challenges. Here, new organic-inorganic hybrid RRAM media are reported whose bipolar switching characteristics and stochasticity can be controlled by vapor-phase infiltration (VPI), an ex situ hybridization technique derived from atomic layer deposition. Hybrid RRAMs based on AlO x -infiltrated SU-8 feature facile tunability of device switching voltages, off-state current, and on-off ratio by adjusting the amount of infiltrated AlO x in the hybrid. Furthermore, a significant reduction in the stochastic, cycle-to-cycle variations of switching parameters is enabled by AlO x infiltration, driven by the infiltration-induced changes in mechanical, dielectric, and chemical properties of organic medium and their influence on the dimension and formation characteristics of conductive filaments. Finally, multi-level analog switching potentially useful for neuromorphic applications are demonstrated, along with direct, one-step device patterning exploiting the negative-tone resist feature of SU-8. With the demonstrated control over switching characteristics and stochastic variation, combined with analog switching and one-step patterning capabilities, the results not only present a novel hybrid medium for RRAM applications but also showcase the utility of VPI for developing new, high-performance hybrid RRAM devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Preliminary hyperspectral neutron radiography of binder jet 3D printed and melt infiltrated Si–SiC

The preliminary results of hyperspectral neutron radiography of Si–SiC made with binder jet additive manufacturing, subsequent carbon addition, and silicon melt infiltration are presented. The samples were measured in the processing states before and after the melt infiltration to determine if neutrons would help characterize the microstructure to better understand the melt infiltration process. Theoretical Bragg edges were calculated for comparison with the radiographic results. The changes in the Bragg edges from pre- to post-infiltrated reaction-bonded SiC were evident, that could be used to address the differences in microstructures. In conclusion, the preliminary results presented in this study demonstrated that neutron Bragg-edge imaging is possible with Si–SiC reaction-bonded ceramics and can help determine the microstructure of melt infiltrated samples.

SiC↗

Data From: Simulating bioclogging effects on dynamic riverbed permeability and infiltration, Water Resources Research

We collected a time series of Russian River infiltration rates to parameterize stochastic model development of infiltration conditions as a function of bioclogging. The time series of infiltration were collected from the Russian River Riverbank Filtration site located in Sonoma County California. Infiltration datasets are shown in units of m/day and were obtained using a seepage meter in 2012. To address the combined effects of bioclogging and disconnection on infiltration, we developed numerical representations of bioclogging processes based on these datasets using a within a one-dimensional, variably saturated flow model representing losing-connected and losing-disconnected rivers. All models and bioclogging formulations were used to create synthetic test cases for bioclogging.This research was supported by the Jane Lewis Fellowship from the University of California, Berkeley, the Sonoma County Water Agency (SCWA), the Roy G. Post Foundation Scholarship, the U.S. Department of Energy, Office of Science Graduate Student Research (SCGSR) Program, U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research under award DE-AC02-05CH11231, and the UFZ-Helmholtz Centre for Environmental Research, Leipzig, Germany.

54 ENVIRONMENTAL SCIENCES↗

A machine learning pipeline for identifying infiltration managed aquifer recharge locations from satellite imagery in the San Joaquin Valley, California

This study focuses on an agricultural region in California’s Central Valley, USA, where Managed Aquifer Recharge (MAR) is widely implemented to mitigate groundwater depletion under increasing water demand and climate variability. A deep learning and machine learning framework was developed to identify infiltration-MAR locations using satellite imagery and environmental data. The framework integrates surface water detection from Sentinel-2 imagery, geospatial delineation of water bodies, spatiotemporal tracking of water body dynamics, and supervised classification using meteorological, environmental, and topographic variables. The framework was applied to a 2379 km² study area southwest of Fresno, where 765 water bodies were detected, including 139 identified MAR sites based on publicly available datasets and expert knowledge. The classification model achieved an accuracy of 0.94 and an F1 score of 0.85. Feature importance analysis indicates that cropland, normalized difference vegetation index (NDVI), and evaporation are among the most influential predictors for infiltration-MAR. Notably, the framework suggests that engineered water management in infiltration-MAR systems can disrupt or even reverse the expected positive correlation between surface water extent and precipitation. These findings provide physically interpretable insights into the characteristics of existing infiltration-MAR facilities and demonstrate the potential of the proposed framework as a reproducible, interpretable, and potentially transferable tool for data-driven infiltration-MAR identification and inventory development under growing climatic and hydrological uncertainty.

Classification↗

Influence of silicon infiltration conditions on microstructure and mechanical properties in binder jet 3D printed SiC

Atmosphere, temperature, and hold time were varied for silicon infiltrated binder jet 3D printed SiC preforms. A two-step infiltration process optimized infiltration. The first step at 1450 °C under vacuum facilitated improved wetting. The second step at elevated temperature in argon advanced infiltration while suppressing vaporization. Variation of the second-step temperature (1550–1750 °C) and hold time revealed that 1550 °C for 1 h in argon following initial vacuum treatment yielded the highest silicon uptake ratio (∼96 %) with minimal residual porosity and strengths of 150–180 MPa. Flexural strength was either stable or improved with elevated temperatures up to 1000°C. In contrast, higher temperatures or extended hold times led to increased silicon vaporization and pores. The optimized process was applied to formulations with extra carbon to enhance SiC content and interconnectedness through reaction bonding, which corresponded to increased flexural strength. These findings provide guidance for silicon infiltration in additively manufactured SiC.

Yoon, Bola [ORNL] (ORCID:0000000260875373)↗

Degradation and recovery of solid oxide fuel cell performance by control of cathode surface acidity: Case study – Impact of Cr followed by Ca infiltration

Solid oxide fuel cells (SOFC) have attracted attention as clean and efficient energy conversion devices with low emissions. However, several degradation mechanisms limit the electrochemical performance of current SOFCs, with cathode degradation due to Cr-poisoning from metal interconnects particularly problematic. The acidity/basicity of binary additives has been found to be a sensitive descriptor of the oxygen exchange kinetics, indicating that acidic Cr-species/basic Ca-species can be expected to deactivate/activate the cathode surface, respectively. Inspired by recent advances, the feasibility of relative acidity as a tool for reviving degraded SOFCs is demonstrated by neutralizing Cr-poisoned SOFCs by subsequent serial infiltration of Ca-species. Furthermore, a model mixed ionic and electronic conducting oxide, Pr 0.1 Ce 0.9 O 2-δ (PCO), is selected as the cathode material. Area-specific resistances (ASR) of symmetric cells obtained by electrochemical impedance spectroscopy show that Cr-infiltration results in a seven-fold increase in ASR, while subsequent infiltration of Ca-species leads to complete recovery. Performance degradation and recovery are attributed to depressed/enhanced redox properties at the PCO surface, as supported by XPS analysis. Experiments using anode-supported fuel cells show a reduction in peak power density by 26% upon Cr-infiltration, reversed following Ca-infiltration, after which no degradation is observed during subsequent operation for 100 h.

(Pr,Ce)O2-δ↗

Design and Characterization of Metal Nanoparticle Infiltrated Mesoporous Metal–Organic Frameworks

The infiltration of palladium and platinum nanoparticles (NPs) into the mesoporous metal–organic framework (MOF) CYCU-3 through chemical vapor infiltration (CVI) and incipient wetness infiltration (IWI) processes was systematically explored as a means to design novel NP@MOF composite materials for potential hydrogen storage applications. We employed a traditional CVI process and a new "green" IWI process using methanol for precursor infiltration and reduction under mild conditions. Transmission electron microscopy-based direct imaging techniques combined with synchrotron-based powder diffraction (SPD), energy-dispersive X-ray spectroscopy, and physisorption analysis reveal that the resulting NP@MOF composites combine key NP and MOF properties. Room temperature hydrogen adsorption capacities of 0.95 and 0.20 mmol/g at 1 bar and 2.9 and 1.8 mmol/g at 100 bar are found for CVI and IWI samples, respectively. Additionally, hydrogen spillover and/or physisorption are proposed as the dominating adsorption mechanisms depending on the NP infiltration method. Mechanistic insights were obtained through the crystallographic means using SPD-based difference envelope density analysis, providing previously underexplored details on NP@MOF preparations. Consequently, important host–guest correlations influencing the global hydrogen adsorption properties are discussed, and they demonstrate that employing MOFs as platforms for NPs is an alternative approach to the development of versatile materials for improving current hydrogen storage technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Field Evaluation of Do-It-Yourself Air Filtration Solutions for Evaporative Coolers to Reduce Ambient Particle Infiltration in Homes in Wildfire-Affected Communities

Evaporative coolers (ECs) introduce outdoor air pollutants indoors when operating. This study evaluates the potential of do-it-yourself (DIY) air filtration solutions for ECs to cost-effectively reduce the infiltration of ambient fine particulate matter (PM2.5) in homes with ECs using measurements in 48 homes in wildfire-affected agricultural communities in California. All homes received one portable air cleaner (PAC); 25 homes also received DIY filters (mostly MERV 13) attached to their ECs. PurpleAir monitors measured indoor and outdoor PM2.5 concentrations. PAC operation was monitored in all of the homes. EC usage was monitored in some homes and predicted using relative humidity dynamics in all homes. Conditional analyses between EC likely on and off conditions were used to evaluate the impacts of DIY EC filters on ambient PM2.5 infiltration, including during several wildfire-affected days. Median levels of ambient PM2.5 infiltration increased ∼36-42% in homes with only PAC interventions when ECs were likely operating compared to only ∼10-11% in homes with both PACs and DIY EC filters. Pre/postintervention comparisons in a subset of homes confirmed PM2.5 infiltration reductions. EC filter performance declined after extended use. Results suggest that short-term EC filter deployments are likely a cost-effective way to mitigate wildfire smoke infiltration inside these homes.

Wang, Mingyu↗

Vapor Phase Infiltration of Titanium Oxide into P3HT to Create Organic–Inorganic Hybrid Photocatalysts

Herein, we report for the first time the use of vapor phase infiltration (VPI) to infuse conducting polymers with inorganic metal oxide clusters that together form a photocatalytic material. While vapor infiltration has previously been used to electrically dope conjugated polymers, this is the first time, to our knowledge, that the resultant hybrid material has been demonstrated to have photocatalytic properties. The system studied is poly(3-hexylthiophene-2,5-diyl) (P3HT) vapor infiltrated with TiCl 4 and H 2 O to create P3HT-TiO x organic–inorganic hybrid photocatalytic materials. X-ray photoelectron spectroscopy analysis shows that P3HT-TiO x VPI films consist of a partially oxidized P3HT matrix, and the infiltrated titanium inorganic is in a 4+ oxidation state with mostly oxide coordination. Upon visible light illumination, these P3HT-TiO x hybrids degrade methylene blue dye molecules. The P3HT-TiO x hybrids are 4.6× more photocatalytically active than either the P3HT or TiO 2 individually or when sequentially deposited (e.g., P3HT on TiO 2 ). On a per surface area basis, these hybrid photocatalysts are comparable or better than other best in class polymer semiconductor photocatalysts. VPI of TiCl 4 + H 2 O into P3HT makes a unique hybrid structure and idealized photocatalyst architecture by creating nanoscale TiO x clusters concentrated toward the surface achieving extremely high catalytic rates. The mechanism for this enhanced photocatalytic rate is understood using photoluminescence spectroscopy, which shows significant quenching of excitons in P3HT-TiO x as compared to neat P3HT, indicating that P3HT acts as a photosensitizer for the TiO x catalyst sites in the hybrid material. This work introduces a new approach to designing and synthesizing organic–inorganic hybrid photocatalytic materials, with expansive opportunities for further exploration and optimization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development of a silicon carbide ceramic based counter-flow heat exchanger by binder jetting and liquid silicon infiltration for concentrating solar power

A silicon carbide ceramic counter-flow heat exchanger with integrated headers was printed by binder jetting additive manufacturing process. Multiple phenolic binder infiltration cycles (3 or 5) followed by pyrolysis were conducted to increase the net carbon content of the printed SiC specimens. Subsequently, to attain full densification, silicon melt infiltration was used. The microstructure and mechanical properties were comprehensively characterized on the densified material. The chemical compositions and visual distribution of the various regions in the specimens were determined via scanning electron microscopy, while X-ray diffraction and synchrotron µ-computed tomography were used to provide a quantitative assessment of the volume fractions of the identified phase regions. Microhardness measurements showed dependence on the local microstructure. The fracture strength of the material was correlated with the specimen density and agreed with the reported values in the literature. High-temperature exposure at 750 °C for up to 200h did not degrade the strength for the specimens with three phenolic-binder infiltrations; however, the strengths degraded for ones with five phenolic-binder infiltrations. The associated fracture toughnesses of the specimens were ~3.4 MPam 1/2 at room temperature and 750°C, and the thermal conductivities varied from >150 W/mK at room temperature to ~45 W/mK at 750°C. Hence, this study validated the use of the binder-jetting printed SiC ceramic materials for high-temperature heat exchanges. Lastly, we also present in this work the first successful fabrication of a binder-jetting printed one-piece dense SiC ceramic heat exchanger body with unblocked channels that can be used for the flow of heat transfer fluids.

36 MATERIALS SCIENCE↗

Optimization of metal-supported solid oxide electrolysis cells with infiltrated catalysts

We report metal-supported solid oxide electrolysis cells (MS-SOECs) are being developed for steam-to-hydrogen electrolysis, especially for utilization of dynamic or intermittent electrical power from renewable sources. Various aspects of the electrocatalyst processing and composition, and metal support structure were explored. Catalyst materials, infiltration temperature and infiltration cycles were optimized for high performance and durability. Numerous catalyst materials were screened for both oxygen and steam electrodes. The oxygen catalyst had moderate impact on both initial cell performance and durability. Reducing Ni content in the steam electrode had little effect on durability, but reduced initial performance. Ex-situ XRD analysis and cell assessment of catalyst infiltration temperature revealed that the optimal range is 750–850 °C. The best cell performance and durability was achieved with LSCF-SDC oxygen electrocatalyst and SDC-Ni (60:40 vol%) steam electrocatalyst infiltrated 11 times at 800 °C and operated at 700 °C. At low steam content, a significant mass transport limitation on the steam side results in limiting current behavior. Thinner and more porous metal supports were implemented, and found to improve steam mass transport at low steam content, relevant for SOECs operating under high H 2 recycle rate or high steam utilization.

08 HYDROGEN↗

Developing cathode infiltration processes for all-solid-state bilayer LLZO cells

To realize the bilayer architecture of lithium lanthanum zirconate (LLZO) for application in solid-state batteries (SSBs), the scaffold structure must be optimized, and effective cathode infiltration strategies must be established. In this study, we fabricate a modified bilayer LLZO using a sacrificial layer to enhance surface porosity, and systematically investigate various cathode infiltration techniques to fill the scaffold with oxide cathode active materials (CAM). Structural characterizations showed that the sacrificial layer significantly increased open surface porosity, enabling the surface of the scaffold to be filled with CAM. To further increase infiltration depth, applying vacuum or vibration was compared, with the full-depth infiltration achieved using a sonicator-based vibration. Full cells prepared using the modified bilayer LLZO and vibration-assisted technique demonstrated successful operation. This work demonstrates a practical and scalable approach for engineering bilayer LLZO structures and integrating oxide cathodes into porous scaffolds, offering a promising pathway toward high-performance solid-state batteries.

Bilayer↗

Polymer infiltration synthesis of inorganic nanoporous coatings: Does polymer template affect their properties?

Synthesis of all-inorganic metal oxide architectures using polymer templates offers control over their thickness, porosity, and composition. Here, in this study, we provide insights into the synthesis of nanoporous zinc oxide films as a model system via infiltration of polymers that have different mechanisms of interaction with metal oxide precursors such as a polymer of intrinsic microporosity (PIM-1) and representative of the block-copolymers family (polystyrene-polyvinyl pyridine block copolymer). We investigated polymer infiltration process with both gas (diethyl zinc, DEZ, and water vapors) and solution (zinc acetylacetonate, Zn(acac) 2 , dissolved in ethanol) phase precursors. Using quartz crystal microbalance (QCM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS) analyses, we systematically studied the effect of polymer template and the form of the metal oxide precursors on the properties of synthesized metal oxide thin coatings. We demonstrate that the infiltration of polymer templates can be efficiently achieved using both gas phase and solution phase precursors. We show that the crystallinity of the synthesized 200 nm ZnO films is mainly affected by the state of the precursor (gas or solution phase) and does not depend on the polymer template type. In turn, the polymer type affects the surface termination of ZnO films. We demonstrate that the surface of porous ZnO coatings synthesized with BCP (here PS-P4VP) is more accessible than the surface of ZnO synthesized with PIM; however, despite the lower surface accessibility for ethanol molecules, ZnO synthesized via infiltration of PIM-1 with solution-phase precursors demonstrates the largest change in resistivity upon its exposure to ethanol vapor at room temperature.

36 MATERIALS SCIENCE↗

Vapor Infiltration Synthesis of Indium Sulfide Magic Size Cluster

The energetically favorable formation of atomically precise clusters, known as magic size clusters, in the solution phase enables a precision nanoscale synthesis with exquisite uniformity. Here, we report the synthesis of magic size clusters via vapor infiltration of atomic layer deposition precursors directly in a polymer thin film. Sequential infiltration of trimethylindium vapor and hydrogen sulfide gas into poly(methyl methacrylate) leads to the formation of clusters with uniform properties consistent with a magic size cluster-In 6 S 6 (CH 3 ) 6 . While an increase in cluster size might be expected with additional sequential infiltration cycles of the reactive In and S precursors, uniform properties consistent with magic size clusters form in multiple polymers under a range of processing conditions. Ultraviolet-visible absorption spectra of In 6 S 6 (CH 3 ) 6 are largely independent of the number of sequential infiltration cycles and exhibit air stability, both of which are attributed to an energetically favorable synthetic pathway that is evaluated with density functional theory.

atomic layer deposition↗