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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Cellulose-MOFs hybrid materials: Chemistry and mechanism of applications in biomedical - A review

Rising costs and performance limits of modern biomedical materials motivate the search for advanced, biocompatible alternatives. Cellulose-based metal-organic frameworks (cellulose-MOFs) emerge as distinctive hybrids combining renewable polymer chemistry with tunable porous architectures, enabling uncommon structure–function relationships. Their large surface area, controllable pore size, adaptable functional groups, and efficient host–guest interactions underpin diverse biomedical functions. Till now, no comprehensive, application-focused review has systematically summarized cellulose-MOFs synthesis for biomedical applications. This review critically analyzes cellulose-MOFs, emphasizing mechanistic links between chemistry, synthesis routes, interfacial interactions, and biomedical performance, rather than cataloging applications alone. Antibacterial action, targeted drug delivery, and sensing/biosensing are discussed through comparative insights. The article identifies unresolved challenges and proposes future research pathways to rationally design next-generation cellulose-MOFs systems, guiding researchers and clinicians alike.

Biomedical↗
DOE OSTI2025

Hydrogen diffusion induced dislocation transformations in a nickel superalloy

The diffusion of hydrogen in metals and alloys induces embrittlement that can adversely affect the structural properties. We examine the adsorption and diffusion of hydrogen in Inconel-718 (IN-718), and scrutinize the ensuing effects on the dislocation behavior in the alloy to elucidate the fundamental mechanisms of hydrogen-microstructure interactions from classical molecular simulations. Hydrogen adsorption increases with time until the surface saturates, while hydrogen diffusion exhibits strong temperature dependence, with diffusion coefficients converging above 1300 K regardless of the initial hydrogen concentration in the alloy. The diffusion in IN-718 is significantly sluggish than in pure Ni, Fe, or Cr, and is strongly impacted by hydrogen concentrations, resulting in an order of magnitude higher diffusion coefficient for hydrogen (10-14 m2/s relative to 10-15 m2/s) at high concentrations, especially below 600 K. Hydrogen diffusion coefficient varies from 10-12 to 10-15 m2/s in IN-718 depending on temperature (500–1400 K). More critically, our results reveal that increasing hydrogen concentration induces microstructural changes in the alloy, transforming perfect dislocations into stair-rods and Shockley partials, with higher temperatures favoring the latter. The results are significant for hydrogen fuel applications to gain insights into the materials chemistry for designing safer and more efficient propulsion systems, particularly in high-performance environments related to controlled hydrogen combustion applications.

Banerjee, Tanumoy↗
DOE OSTI2025

Hydrogen adsorption and transport in clay-rich geomaterials: Implications for large-volume underground hydrogen storage

Depleted oil and gas reservoirs, characterized by impermeable clay-rich caprocks, are promising sites for large-scale underground hydrogen storage (UHS), which is a key strategy to support hydrogen-based energy systems. However, experimental data on hydrogen storage in clay-rich geomaterials remain scarce. In this work, we experimentally investigated hydrogen adsorption and migration in clay-rich geomaterials in the presence of nitrogen and water under controlled temperatures. Experimental observations showed that hydrogen was adsorbed in dry illite. A dual-porosity transport model was developed to interpret hydrogen transport between large-pore and small-pore domains in illite. The large-pore domain is the space between clay particles (i.e., inter-particle space), whereas the small-pore domain is the nanoscale pore space between clay mineral layers (i.e., inter-layer or intra-particle space). In contrast, nitrogen showed no evidence of adsorption in dry illite because it cannot move into the small-pore domain due to the relatively large kinetic diameter, referred to as the molecular sieving effect. Here, we found that 0.7–1.3 nm is the length scale regulating this molecular sieving effect, matching the interlayer spacing in illite, suggesting that nitrogen is a promising cushion gas in UHS, which aims to maintain adequate pressure in the reservoir for economic operations. In wetted illite, hydrogen was not adsorbed into the interlayer space due to the occupation of adsorption sites by interlayer water, which highlights the critical role of the clay hydration state in controlling hydrogen-clay interactions. Additionally, hydrogen adsorption experiments on crushed shale indicated that the shale surface possessed adsorption sites more favorable for hydrogen than for nitrogen. Through these experiments, we provide new insights into hydrogen storage mechanisms in clay-rich geomaterials and offer valuable laboratory data for evaluating the performance of large-scale UHS systems.

Adsorption↗
DOE OSTI2024

Nanoconfinement of Carbon Dioxide within Interfacial Aqueous/Ionic Liquid Systems

Nanoporous, gas-selective membranes have shown encouraging results for the removal of CO 2 from flue gas, yet the optimal design for such membranes is often unknown. Therefore, we used molecular dynamics simulations to elucidate the behavior of CO 2 within aqueous and ionic liquid (IL) systems ([EMIM][TFSI] and [OMIM][TFSI]), both confined individually and as an interfacial aqueous/IL system. We found that within aqueous systems the mobility of CO 2 is reduced due to interactions between the CO 2 oxygens and hydroxyl groups on the pore surface. Within the IL systems, we found that confinement has a greater effect on the [EMIM][TFSI] system as opposed to the [OMIM][TFSI] system. Paradoxically, the larger and more asymmetrical [OMIM]+ molecule undergoes less efficient packing, resulting in fewer confinement effects. Finally, free energy surfaces of the nanoconfined aqueous/IL interface demonstrate that CO 2 will transfer spontaneously from the aqueous to the IL phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

In Situ TEM for Structural and Chemical Evolutions of Bimetallic Pt–Ni Nanoparticles at Elevated Temperatures: Implications for Heterogeneous Catalysis

Platinum-based bimetallic nanoparticles (NPs) are of great interest for their applications in catalysis. The catalytic properties of these NPs are significantly dependent on their morphology, structure, and composition, whose response to thermal input remains challenging to be fully understood. This study investigates the thermally induced structural and chemical evolutions of single-crystalline Pt-Ni NPs using in situ transmission electron microscopy. The observed morphological evolution includes the facet development from a truncated octahedron to a spherical-like isotropic shape, followed by the formation of pancake-like ellipsoid shape at high temperatures due to surface atom migration and interfacial wetting enabled by the particle-substrate interaction. Comparative investigations by in situ scanning transmission electron microscopy with energy dispersive X-ray spectroscopy mapping elucidate that the solid-solution compositional configuration can be retained over a large temperature range, while core-shell NPs undergo irreversible solid-solution transitions through chemical homogenization at elevated temperatures. Finally, these findings elucidate the effect of thermal input on structural evolution and compositional redistribution of Pt-Ni bimetallic NPs, offering valuable insights into the design of heterogeneous catalysts.

25 ENERGY STORAGE↗
DOE OSTI2024

Impacts of Topography-Based Subgrid Scheme and Downscaling of Atmospheric Forcing on Modeling Land Surface Processes in the Conterminous US

The effects of small-scale topography-induced land surface heterogeneity are not well represented in current Earth System Models (ESMs). In this study, a new topography-based subgrid structure referred to as topographic units (TGU) designed to better capture subgrid topographic effects, and methods to downscale atmospheric forcing to the land TGUs have been implemented in the Energy Exascale Earth System Model (E3SM) Land Model (ELM). Effects of the subgrid scheme and downscaling methods on ELM simulated land surface processes are evaluated over the conterminous United States (CONUS). For this purpose, ELM simulations are performed using two configurations without (NoD ELM) and with (D ELM) downscaling, both using TGUs derived for the 0.5-degree grids and the same land surface parameters. Simulations using the two ELM configurations are compared over the CONUS domain, regional levels, and at observational sites (e.g., SNOTEL). The CONUS-level results suggest that D ELM simulates more snowfall and snow water equivalent (SWE), higher runoff, and less ET during spring and summer. Regional-level results suggest more pronounced impacts of downscaling over regions dominated by higher elevation TGUs and regions with maximum precipitation occurring during cool seasons. Results at the SNOTEL sites suggest that D ELM has superior capability of reproducing the observed SWE at 83% of the sites, with more pronounced performance over topographically heterogeneous TGUs with their maximum precipitation occurring during cool seasons. The results highlight the importance of improving representation of small-scale surface heterogeneity in ESMs and motivate future research to understand their effects on land-atmosphere interactions, streamflow, and water resources management over mountainous regions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Stormwater Storage and Retention Within an Urban Prairie Wetland Complex

Climate change is expected to increase the frequency and severity of flooding in the Great Lakes region. In many cities, flood-control infrastructure is insufficient to protect against future climate conditions. Consequently, there is increasing focus on stormwater storage provided by urban greenspace, such as wetlands and prairies, but the ecohydrological behavior of these ecosystems is not well understood when they are embedded within cities. To improve understanding of hydrological connectivity between urban areas and natural greenspaces, we deployed a sensor network in Gensburg Markham Prairie (GMP), a large intact prairie-wetland complex in south suburban Chicago. We used the resulting high-frequency time-series data to assess surface-subsurface hydrologic dynamics between upland and low-lying wetland areas, interactions between the prairie and surrounding environment, and stormwater storage provided by the prairie. Rapid infiltration within the prairie during and after storm events provides subsurface flow that stores considerable water, flattens storm hydrographs, and increases the wetland hydroperiod. Much of the stormwater input to GMP derives from the surrounding cityscape. Consequently, storage within the prairie-wetland system reduces and slows stormwater discharge to downstream urban communities. For a typical 5-year 24-hr storm with 10.9 cm of rain, GMP stores 77,100 m 3 , 64% greater than the estimated direct rainfall volume onto the prairie, yielding 30,000 m 3 of offsite stormwater storage. This improved understanding of ecohydrological dynamics in urban prairies and wetlands informs the design and implementation of green infrastructure to meet growing needs for stormwater management.

Rivera, Vivien Anne [Northwestern University, Evan↗
DOE OSTI2024

Structural basis for C-degron selectivity across KLHDCX family E3 ubiquitin ligases

Abstract Specificity of the ubiquitin-proteasome system depends on E3 ligase-substrate interactions. Many such pairings depend on E3 ligases binding to peptide-like sequences - termed N- or C-degrons - at the termini of substrates. However, our knowledge of structural features distinguishing closely related C-degron substrate-E3 pairings is limited. Here, by systematically comparing ubiquitylation activities towards a suite of common model substrates, and defining interactions by biochemistry, crystallography, and cryo-EM, we reveal principles of C-degron recognition across the KLHDCX family of Cullin-RING ligases (CRLs). First, a motif common across these E3 ligases anchors a substrate’s C-terminus. However, distinct locations of this C-terminus anchor motif in different blades of the KLHDC2, KLHDC3, and KLHDC10 β-propellers establishes distinct relative positioning and molecular environments for substrate C-termini. Second, our structural data show KLHDC3 has a pre-formed pocket establishing preference for an Arg or Gln preceding a C-terminal Gly, whereas conformational malleability contributes to KLHDC10’s recognition of varying features adjacent to substrate C-termini. Finally, additional non-consensus interactions, mediated by C-degron binding grooves and/or by distal propeller surfaces and substrate globular domains, can substantially impact substrate binding and ubiquitylatability. Overall, the data reveal combinatorial mechanisms determining specificity and plasticity of substrate recognition by KLDCX-family C-degron E3 ligases.

Science & Technology - Other Topics↗
DOE OSTI2026

Graphene oxide precursor effects on 3D-printed carbon scaffolds

Manganese oxide (MnO 2 ), an earth-abundant material, is a promising component for energy storage devices, with uses in both pseudocapacitors and batteries. However, high MnO 2 loading often leads to reduced performance due to poor ion diffusion. 3D printing, particularly using the direct ink writing (DIW) technique, offers a solution by enabling the fabrication of electrodes with hierarchical porous structures and open channels that enhance mass transport and ion diffusion. Previous work demonstrated that 3D-printed graphene aerogels with MnO 2 coatings exhibited excellent electrochemical performance, even with thick electrodes, due to their optimized structure. Building on this work, the current study investigates the performance differences between aerogels developed using graphene oxide (GO) and reduced graphene oxide (rGO) as carbon precursors. Both materials were incorporated into thixotropic inks, 3D-printed into lattice structures, and carbonized. Despite expected similarities between the final graphene aerogel, rGO-based aerogels exhibited superior areal capacitance, compared to GO-based aerogels. These differences are attributed to the lower oxygen content and defect density of rGO, which influence its interaction with cellulose viscosifiers in the ink formulation. Brunauer–Emmett–Teller (BET) surface area analysis revealed that rGO aerogels exhibit a larger surface area and mesoporous structure, further enhancing their performance. When coated with MnO 2 , rGO-based aerogels maintained their superior capacitive behavior over GO-based aerogels. This study highlights the effect of carbon precursor on the end performance of graphene aerogels.

Materials science↗
DOE OSTI2025

A radar view of ice microphysics and turbulence in Arctic cloud systems

Ice microphysical processes are inherently complex because of their sensitivity to temperature and humidity, the diversity of ice crystal habits, and their interaction with supercooled liquid water (SCL) and turbulence. Long-term surface-based radar observations have been systematically used to unravel the different processes that affect ice particle growth. In this study, we present a statistical analysis of 6.5 years of Ka-band radar observations in Arctic cloud systems, combined with thermodynamic profiles derived from radiosonde measurements. For the first time, ice particle growth and sublimation – diagnosed from vertical gradients of radar reflectivity and mean Doppler velocity – are systematically mapped across a broad range of temperature and moisture conditions. These vertical gradients correspond closely to saturation levels relative to ice and exhibit a strong temperature dependence in supersaturated regions. Notably, distinct signatures near −15 °C are indicative of dendritic growth. Turbulence, quantified via the eddy dissipation rate (EDR), is most frequently observed in regions containing SCL. The co-occurrence of SCL and elevated turbulence results in significantly enhanced ice particle growth compared to conditions in which either is present alone. This work provides new observational constraints that are critical for improving the representation of ice microphysics in atmospheric models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A topological superconductor tuned by electronic correlations

A topological superconductor, characterized by either a chiral order parameter or a topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. A key open challenge is whether electron-electron interactions can tune such topological superconducting phases. Here, we provide experimental signatures of a unique topological superconducting phase in competition with electronic correlations in 10-unit-cell thick FeTe x Se 1-x films grown on SrTiO 3 substrates. When the Te content x exceeds 0.7, we observe a topological transition marked by the emergence of a superconducting surface state. Near the FeTe limit, the system undergoes another transition where the surface state disappears, and superconductivity is suppressed. Theory suggests that electron-electron interactions in the odd-parity xy− band drives this second topological transition. The flattening and eventual decoherence of d xy -derived bands track the superconducting dome, linking correlation effects directly to superconducting coherent transport. Our work establishes many-body electronic correlations as a sensitive knob for tuning topology and superconductivity, offering a pathway to engineer new topological phases in correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Role of Intermolecular Interactions in Deep Eutectic Solvents for CO 2 Capture: Vibrational Spectroscopy and Quantum Chemical Studies

Recent research and reviews on CO 2 capture methods, along with advancements in industry, have highlighted high costs and energy-intensive nature as the primary limitations of conventional direct air capture and storage (DACS) methods. In response to these challenges, deep eutectic solvents (DESs) have emerged as promising absorbents due to their scalability, selectivity, and lower environmental impact compared to other absorbents. However, the molecular origins of their enhanced thermal stability and selectivity for DAC applications have not been explored before. Therefore, the current study focuses on a comprehensive investigation into the molecular interactions within an alkaline DES composed of potassium hydroxide (KOH) and ethylene glycol (EG). Combining Fourier transform infrared (FT-IR) and quantum chemical calculations, the study reports structural changes and intermolecular interactions induced in EG upon addition of KOH and its implications on CO 2 capture. Experimental and computational spectroscopic studies confirm the presence of noncovalent interactions (hydrogen bonds) within both EG and the KOH-EG system and point to the aggregation of ions at higher KOH concentrations. Additionally, molecular electrostatic potential (MESP) surface analysis, natural bond orbital (NBO) analysis, quantum theory of atoms-in-molecules (QTAIM) analysis, and reduced density gradient-noncovalent interaction (RDG-NCI) plot analysis elucidate changes in polarizability, charge distribution, hydrogen bond types, noncovalent interactions, and interaction strengths, respectively. Evaluation of explicit and hybrid models assesses their effectiveness in representing intermolecular interactions. This research enhances our understanding of molecular interactions in the KOH-EG system, which are essential for both the absorption and desorption of CO 2 . The study also aids in predicting and selecting DES components, optimizing their ratios with salts, and fine-tuning the properties of similar solvents and salts for enhanced CO 2 capture efficiency.

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

Bottlebrush Block Copolymer Thin Films

The self-assembly of block copolymers (BCPs) in thin films is governed by interfacial interactions (enthalpy) between the blocks and interfaces (at both the substrate and the surface). Advantage can also be taken of entropy to control the polymer orientation. Here, we synthesized a series of bottlebrush block copolymers (BBCPs), with deuterated polystyrene (DPS) as the core block and poly­(solketal acrylate) (PSA) as the corona block, where the backbone length (N BB) and grafting densities (GDs) were varied. The hydrophobic PSA block was converted to a hydrophilic poly­(glyceryl acrylate) (PGA) block by solid-state hydrolysis, bringing the BBCP from a disordered state into an ordered state with a lamellar microdomain morphology. The orientation of the morphology as a function of distance from the interfaces was systematically investigated by atomic force microscopy (AFM), interference microscopy, grazing-incidence small-angle X-ray scattering (GISAXS), and grazing-incidence small angle neutron scattering (GISANS). For N BB = 1 (diblock BCP), a mixed lamellar orientation was found. For N BB = 5 (star-like BBCP), a vertical orientation of the lamellar microdomains was found dominantly at the interfaces that propagated into the bulk of the film due to the entropic penalty associated with constraints on the junction points. Increasing the N BB to 50 (rod-like BBCP) and 100 (worm-like BBCP) yielded a random orientation, as the side chains became overcrowded when aligned in the same direction. By reducing the grafting density (GD) of a N BB = 50 BBCP from 100% to 75% and 50% by the incorporation of spacers into the backbone, the steric hindrance of side chains is reduced markedly, facilitating a vertical orientation of the lamellar microdomains. However, the vertical orientation becomes more random within the bulk of the thin film for different BBCP architectures. By modifying the substrate with a layer of PS, the preferential interactions between the core block of the BBCP and the interfaces induce a reconfiguration of the BBCP, drawing the core block out to contact substrate directly driven by enthalpy. Under these conditions, N BB = 5 showed a predominantly parallel orientation of the lamellar microdomains with the corona block minimizing contact with the substrate. Higher N BB values of 50 and 100 showed a more random orientation of the lamellar microdomains at different depths on the PS-modified substrate. Overall, thin-film morphology was regulated by tuning the configuration of the BBCP, varying the entropic contribution to the microdomain orientation.

Chen, Zhan↗
DOE OSTI2026

The Role of Tropical Cyclone—Ocean Interactions in Future Changes in Hurricane Katrina

Tropical cyclone (TC) intensity and precipitation are projected to increase in the future. However, some projections are based on atmosphere‐only models in which sea surface temperatures are prescribed, whereas projections based on global atmosphere‐ocean coupled models can be subject to long‐term ocean biases. We investigated the role of TC‐ocean interactions in future changes in TC intensity and precipitation in Hurricane Katrina. We performed four‐member ensembles using convection‐permitting atmosphere‐only and atmosphere‐ocean regional models for the historical climate and four future climates. We found that although future TC intensity and precipitation increased regardless of ocean coupling, ocean coupling dampened the future minimum sea‐level pressure decrease by half and amplified future precipitation scaling. Compared to future changes in upper‐ocean temperature, changes in salinity contributed little to future changes in TC intensity. This study highlights the importance of considering TC‐ocean interactions to reduce uncertainty in the magnitude of future TC intensity and precipitation projections.

climate change↗
DOE OSTI2025

Metastable Clusters and Competitive Solvation Tune Ion Pairing at Liquid Interfaces

The balance of hydrophobic and hydrophilic interactions underlies emergent phenomena in complex multicomponent chemical systems. Here, we show that a supposedly ‘non–interacting’ nonpolar phase can be used to competitively solvate amphiphilic molecules at an oil/aqueous interface. This solvation, as probed by surface specific nonlinear spectroscopy and simulations, results in a molecularly thin corrugated phase boundary featuring metastable assemblies that alter the hydrogen bonding networks of water and the apparent ‘hard/soft’ descriptors used to describe ionic interactions. We show that competitive solvation enhances amphiphile mobility, opening up otherwise energetically inaccessible complexes that transiently interact with aqueous phase ions. These transient species impact ensemble binding affinities and may represent the molecular agents responsible for aspects of ionic transport and function. In conclusion, the result of this work highlights how seemingly unrelated nonpolar interactions feedback onto aqueous phase chemical phenomena, providing a pathway to tune phase separation and self-assembly to access new reaction pathways using interfaces for a range of chemical and biological systems.

Anions↗
DOE OSTI2024

Hierarchical Ion Interactions in the Direct Air Capture of CO 2 at Air/Aqueous Interfaces

The direct air capture (DAC) of CO 2 using aqueous solvents is plagued by slow kinetics and interfacial barriers that limit effectiveness in combating climate change. Functionalizing air/aqueous surfaces with charged amphiphiles shows promise in accelerating DAC; however, insight into these interfaces and how they evolve in time remains poorly understood. Specifically, competitive ion interactions between DAC reagents and reaction products feedback onto the interfacial structure, thereby modulating interfacial chemical composition and overall function. In this work, we probe the role of glycine amino acid anions (Gly - ), an effective CO 2 capture reagent, that promotes the organization of cationic oligomers at air/aqueous interfaces. These surfaces are probed with vibrational sum frequency generation spectroscopy and molecular dynamics simulations. Our findings demonstrate that the competition for surface sites between Gly - and captured carbonaceous anions (HCO 3 - , CO 3 2 -, carbamates) drives changes in surface hydration, which in turn tunes oligomer ordering. This phenomenon is related to a hierarchical ordering of anions at the surface that are electrostatically attracted to the surface and their ability to compete for interfacial water. These results point to new ways to tune interfaces for DAC via stratification of ions based on relative surface propensities and specific ion effects.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Binding and Translocation of Substrate Allosterically Promotes Functional Interactions Within the AlkB–AlkG Electron Transfer Complex

The alkane monooxygenase AlkB and rubredoxin AlkG form an electron transfer complex that hydroxylates terminal alkanes to produce alcohols. The recent cryoEM study of Fontimonas thermophila AlkB-AlkG complex revealed its architecture, including a dodecane (D12) substrate at the active site. However, FtAlkBG molecular mechanism of action of remains unknown. Here, in this study, we examined its dynamics and interactions by multiscale computations, including molecular dynamics simulations, elastic network models, and QM/MM of the oxygen activation mechanism at the AlkB catalytic site. D12 maintained stable interactions within the catalytic site during two MD runs, coordinated by hydrophobic residues L263-L264, I267, I133. A third extended run revealed that D12 could translocate to a membrane-exposed site near S49/F46 along a hydrophobic channel gated by I54. During this translocation, D12 was temporarily stabilized at intermediate sites IS1 (lined by I27/L30-G31/G50/L53-I54/P59/S124/A127-V128) and IS2 (I33-G34/L37/L45-F46/S49) before nearly exiting the protein, and diffused back to the active site, assisted by L30. Substrate binding and translocation across those intermediate sites affects the coupling between the iron centers in AlkBG, and interfacial interactions between AlkB-AlkG. The channel was further connected to the cytosol, near two surface-exposed arginines, potentially allowing for O 2 passage. The allosteric effects between D12 putative entry site, catalytic site and AlkB-AlkG interface were analyzed by ENM-based methods which confirmed the cooperative perturbation-responses and strongly correlated movements of residues belonging to those distal regions. Our study provides new mechanistic insights into key sites and their interactions that could be targeted for developing AlkB-variants with desirable alkane conversion functions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

BEAST DB: Grand-Canonical Database of Electrocatalyst Properties

We present BEAST DB, an open-source database comprised of ab initio electrochemical data computed using grand-canonical density functional theory in implicit solvent at consistent calculation parameters. The database contains over 20,000 surface calculations and covers a broad set of heterogeneous catalyst materials and electrochemical reactions. Calculations were performed at self-consistent fixed potential as well as constant charge to facilitate comparisons to the computational hydrogen electrode. This article presents common use cases of the database to rationalize trends in catalyst activity, screen catalyst material spaces, understand elementary mechanistic steps, analyze the electronic structure, and train machine learning models to predict higher fidelity properties. Users can interact graphically with the database by querying for individual calculations to gain a granular understanding of reaction steps or by querying for an entire reaction pathway on a given material using an interactive reaction pathway tool. BEAST DB will be periodically updated, with planned future updates to include advanced electronic structure data, surface speciation studies, and greater reaction coverage.

database↗