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At least 1,279 records · Page 71
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Highly dense atomic Fe–Ni dual metal sites for efficient CO 2 to CO electrolyzers at industrial current densities

Carbon-supported, atomically dispersed, nitrogen-coordinated metal sites (e.g., Fe and Ni) are arguably the most promising catalysts for the electrochemical reduction of CO 2 to CO due to their unique catalytic properties and the use of earth-abundant elements. However, conventional single metal sites are constrained by their structural simplicity, causing either too weak or too strong absorption/desorption of multiple critical intermediates (e.g., *COOH and *CO). Current catalysts also suffer from ultra-low loadings (<1.0 wt%) of atomic metal active sites in catalysts, leading to inadequate performance for CO 2 -to-CO conversion. Here, we develop dual Ni/Fe metal site catalysts with significantly increased atomically dispersed metal loadings (up to 4.8 wt%). A gas-phase chemical vapor deposition (CVD) approach to introducing single Ni sites was integrated with Fe 2 O 3 /ZIF-8 precursors, followed by an optimal thermal activation. The optimized CVD-Ni/Fe–N–C catalyst exhibited remarkable electrocatalytic performance for the CO 2 reduction to CO in a continuous membrane-electrode-assembly electrolyzer, achieving a maximum CO faradaic efficiency (FE CO ) of 96% at a current density of 700 mA cm −2 in a near-neutral electrolyte. Furthermore, a desirable but challenging acidic flow-cell electrolyzer was designed using this dual metal site catalyst to improve CO 2 utilization, accomplishing a FE CO of up to 95% at a CO partial current density close to 600 mA cm −2 . Density functional theory (DFT) calculations suggest a synergetic effect between Fe–Ni pairs facilitating *COOH intermediate formation and *CO desorption simultaneously during CO 2 to CO conversion. This is key to breaking the linear scaling relationship of conventional single-metal site catalysts during the CO 2 reduction reaction.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Site-selected luminescence of atomic europium in the solid rare gases

Site-selective excitation has been used to simplify complex emission recorded in the visible spectral region for atomic europium isolated in the solid rare gases. In addition to y{sup 8}P resonance fluorescence, excitation of the y{sup 8}P state produces emission from the z{sup 6}P state and the metastable a{sup 10}D state. Very weak emission at 690 nm is tentatively assigned to the J = 9/2 level of the z{sup 10}P state. Eu atoms isolated in the red and blue sites exhibit very different temperature dependence both spectrally and temporally. For the y{sup 8}P state emission the red site atoms exhibit small Stokes shifts and yield radiative lifetimes while the emission from the blue site loses intensity and the temporal profiles shorten dramatically between 10 and 16 K indicating very efficient non-radiative relaxation in this site. An analysis of the Stokes shifts exhibited for the y{sup 8}P state in each site supports the attributions made in a previous publication [O. Byrne and J.G. McCaffrey, J. Chem. Phys. 134, 124501 (2011)] that the smaller blue tetravacancy site has a greater repulsive interaction with the guest. With the exception of the y{sup 8}P state resonance fluorescence, the recorded decay profiles of all the other emissions exhibit multiple components. This behaviour has been attributed to the existence of multiple crystal field levels arising from the splitting of the distinct spin-orbit levels from which emission occurs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Local electronic structure analysis for brownmillerite Ca(Sr)FeO{sub 2.5} using site-resolved energy-loss near-edge structures

Oxygen K-edge and Fe L{sub 2,3}-edge electron energy-loss near-edge structures (ELNES) were measured for FeO{sub 6} octahedra and FeO{sub 4} tetrahedra in the brownmillerite Ca(Sr)FeO{sub 2.5} by focusing an electron probe at individual Fe sites using scanning transmission electron microscopy combined with electron energy-loss spectroscopy. The observed site-resolved oxygen K-ELNES showed different features reflecting the local chemical bonding around the FeO{sub 6} octahedra and FeO{sub 4} tetrahedra. A pre-peak in the O K-edge spectra, which is attributed to a transition to an unoccupied O 2p band hybridized with the Fe-3d band, shows splitting in the spectrum of the FeO{sub 6} octahedral site. Additionally, for the oxygen linking the octahedral and tetrahedral Fe sites in CaFeO{sub 2.5}, charge transfer was found to preferentially occur toward the tetrahedral Fe ions. In the case of SrFeO{sub 2.5}, charge transfer from the oxygen located in the ac plane was biased toward the tetrahedral Fe atoms. Based upon an analysis of the pre-peak intensity of the O K-ELNES, it was concluded that bonding between the oxygen and iron atoms at the tetrahedral site was more covalent in character than at the octahedral site. The strong covalent character of the tetrahedral sites would be one of the reasons for distortion in the FeO{sub 6} octahedra in Ca(Sr)FeO{sub 2.5}, as exhibited by an extension along the b-axis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Importance learning estimator for the site-averaged turnover frequency of a disordered solid catalyst

For disordered catalysts such as atomically dispersed “single-atom” metals on amorphous silica, the active sites inherit different properties from their quenched-disordered local environments. The observed kinetics are site-averages, typically dominated by a small fraction of highly active sites. Standard sampling methods require expensive ab initio calculations at an intractable number of sites to converge on the siteaveraged kinetics. We present a new method that efficiently estimates the site-averaged turnover frequency (TOF). The new estimator uses the same importance learning algorithm [Vandervelden et al., React. Chem. Eng. 5, 77 (2020)] that we previously used to compute the siteaveraged activation energy. We demonstrate the method by computing the site-averaged TOF for a simple disordered lattice model of an amorphous catalyst. The results show that with the importance learning algorithm, the site-averaged TOF and activation energy can now be obtained concurrently with orders of magnitude reduction in required ab initio calculations.

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

Replica symmetry breaking for the integrable two-site Sachdev–Ye–Kitaev model

We analyze a two-body non-Hermitian two-site Sachdev–Ye–Kitaev (SYK) model with the couplings of one site complex conjugated to the other site. This model, with no explicit coupling between the sites, shows an infinite number of second-order phase transitions, which is a consequence of the factorization of the partition function into a product over Matsubara frequencies. We calculate the quenched free energy in two different ways: first in terms of the single-particle energies and second by solving the Schwinger–Dyson equations of the two-site model. The first calculation can be done entirely in terms of a one-site model. The conjugate replica enters due to non-analyticities when Matsubara frequencies enter the spectral support of the coupling matrix. The second calculation is based on the replica trick of the two-site partition function. Both methods give the same result. The free-fermion partition function can also be rephrased as a matrix model for the coupling matrix. Up to minor details, this model is the random matrix model that describes the chiral phase transition of QCD, and the order parameter of the two-body model corresponds to the chiral condensate of QCD. Comparing to the corresponding four-body model, we are able to determine which features of the free energy are due to the chaotic nature of the four-body model. The high-temperature phase of both models is entropy dominated, and in both cases, the free energy is determined by the spectral density. The chaotic four-body SYK model has a low-temperature phase whose free energy is almost temperature-independent, signaling an effective gap of the theory even though the actual spectrum does not exhibit a gap. On the other hand, the low-temperature free energy of the two-body SYK model is not flat; in fact, it oscillates to arbitrarily low temperature. This indicates a less desirable feature that the entropy of the two-body model is not always positive in the low-temperature phase, which most likely is a consequence of the non-hermiticity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2012

Patterns and plasticity in RNA-protein interactions enable recruitment of multiple proteins through a single site

mRNA control hinges on the specificity and affinity of proteins for their RNA binding sites. Regulatory proteins must bind their own sites and reject even closely related noncognate sites. In the PUF [Pumilio and fem-3 binding factor (FBF)] family of RNA binding proteins, individual proteins discriminate differences in the length and sequence of binding sites, allowing each PUF to bind a distinct battery of mRNAs. Here, we show that despite these differences, the pattern of RNA interactions is conserved among PUF proteins: the two ends of the PUF protein make critical contacts with the two ends of the RNA sites. Despite this conserved 'two-handed' pattern of recognition, the RNA sequence is flexible. Among the binding sites of yeast Puf4p, RNA sequence dictates the pattern in which RNA bases are flipped away from the binding surface of the protein. Small differences in RNA sequence allow new modes of control, recruiting Puf5p in addition to Puf4p to a single site. This embedded information adds a new layer of biological meaning to the connections between RNA targets and PUF proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

NECA derivatives exploit the paralog-specific properties of the site 3 side pocket of Grp94, the endoplasmic reticulum Hsp90

The hsp90 chaperones govern the function of essential client proteins critical for normal cell function as well as cancer initiation and progression. Hsp90 activity is driven by ATP, which binds to the N-terminal domain and induces large conformational changes that are required for client maturation. Inhibitors targeting the ATP-binding pocket of the N-terminal domain have anticancer effects, but most bind with similar affinity to cytosolic Hsp90α and Hsp90β, endoplasmic reticulum Grp94, and mitochondrial Trap1, the four cellular hsp90 paralogs. Paralog-specific inhibitors may lead to drugs with fewer side effects. The ATP-binding pockets of the four paralogs are flanked by three side pockets, termed sites 1, 2, and 3, which differ between the paralogs in their accessibility to inhibitors. Previous insights into the principles governing access to sites 1 and 2 have resulted in development of paralog-selective inhibitors targeting these sites, but the rules for selective targeting of site 3 are less clear. Earlier studies identified 5'N-ethylcarboxamido adenosine (NECA) as a Grp94-selective ligand. Here we use NECA and its derivatives to probe the properties of site 3. We found that derivatives that lengthen the 5' moiety of NECA improve selectivity for Grp94 over Hsp90α. Crystal structures reveal that the derivatives extend further into site 3 of Grp94 compared with their parent compound and that selectivity is due to paralog-specific differences in ligand pose and ligand-induced conformational strain in the protein. These studies provide a structural basis for Grp94-selective inhibition using site 3.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Grid site availability evaluation and monitoring at CMS

The Compact Muon Solenoid (CMS) experiment at the Large Hadron Collider (LHC) uses distributed grid computing to store, process, and analyse the vast quantity of scientific data recorded every year. The computing resources are grouped into sites and organized in a tiered structure. Each site provides computing and storage to the CMS computing grid. Over a hundred sites worldwide contribute with resources from hundred to well over ten thousand computing cores and storage from tens of TBytes to tens of PBytes. In such a large computing setup scheduled and unscheduled outages occur continually and are not allowed to significantly impact data handling, processing, and analysis. Unscheduled capacity and performance reductions need to be detected promptly and corrected. CMS developed a sophisticated site evaluation and monitoring system for Run 1 of the LHC based on tools of the Worldwide LHC Computing Grid. For Run 2 of the LHC the site evaluation and monitoring system is being overhauled to enable faster detection/reaction to failures and a more dynamic handling of computing resources. Furthermore, enhancements to better distinguish site from central service issues and to make evaluations more transparent and informative to site support staff are planned.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Active site residue identity regulates cleavage preference of LAGLIDADG homing endonucleases

LAGLIDADG homing endonucleases (meganucleases) are site-specific mobile endonucleases that can be adapted for genome-editing applications. However, one problem when reprogramming meganucleases on non-native substrates is indirect readout of DNA shape and flexibility at the central 4 bases where cleavage occurs. To understand how the meganuclease active site regulates DNA cleavage, we used functional selections and deep sequencing to profile the fitness landscape of 1600 I-LtrI and I-OnuI active site variants individually challenged with 67 substrates with central 4 base substitutions. The wild-type active site was not optimal for cleavage on many substrates, including the native I-LtrI and I-OnuI targets. Novel combinations of active site residues not observed in known meganucleases supported activity on substrates poorly cleaved by the wild-type enzymes. Strikingly, combinations of E or D substitutions in the two metal-binding residues greatly influenced cleavage activity, and E184D variants had a broadened cleavage profile. Analyses of I-LtrI E184D and the wild-type proteins co-crystallized with the non-cognate AACC central 4 sequence revealed structural differences that correlated with kinetic constants for cleavage of individual DNA strands. Optimizing meganuclease active sites to enhance cleavage of non-native central 4 target sites is a straightforward addition to engineering workflows that will expand genome-editing applications.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Validation Tests of Resuspension Models for a Finite and Infinite Site

Dose assessment for deposited radionuclides often requires estimates of air concentrations that are derived from measured soil concentrations. For this, dose assessors typically use literature resuspension values that while empirically based, can vary by orders of magnitude making it difficult to provide accurate dose estimates. Despite the complexities of the physical processes involved in resuspension, the models generally used for dose assessment are relatively simplistic and rarely are the models validated for a specific site, thus making prediction of air concentrations or airborne emissions highly uncertain. Additionally, the size of the contaminated area can have an impact on downwind concentrations, yet literature values do not account for smaller-sized contaminated sites adding additional uncertainty. To test resuspension models for soil-bound radionuclides at finite and infinite spatial scales, measurements of soil and air concentrations are made at 1) a location downwind of a former outfall where plutonium-239 was released into the environment ( a finite site), and 2) uncontaminated locations where regional air sampling provides background measurements of naturally occurring uranium-238 in sampled dust (an infinite site). Measured air concentrations were compared to those predicted using the Resuspension Factor Model and the Mass Loading Model. An Area Factor was applied to the smaller contaminated site to account for dilution of dust from the contaminated site with dust originating from offsite locations. Here, results show that when properly parameterized to site conditions, resuspension models can predict air concentrations to within a factor of ten.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Modeling neutral defects in III-V ternary alloys with a special quasirandom structure: Analysis of As- and III-site point defects in InGaAs

While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as In 1−𝑥 ⁢Ga 𝑥 ⁢As, complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in In 1−𝑥⁢ Ga 𝑥 ⁢As. We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a 2 × 2 × 2 supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (<30 meV differences in average formation energies). For III-site defects, such as the As antisite As III , the statistical variability in formation energies is modest, ≈ 0.1–0.2 eV. The variability in formation energy at As-site defects, such as the As vacancy 𝑣 As , can be much larger, >1 eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.

Density functional theory↗
DOE OSTI2021

Site Mixing for Engineering Magnetic Topological Insulators

The van der Waals compound, MnBi 2 Te 4 , is the first intrinsic magnetic topological insulator, providing a materials platform for exploring exotic quantum phenomena such as the axion insulator state and the quantum anomalous Hall effect. However, intrinsic structural imperfections lead to bulk conductivity, and the roles of magnetic defects are still unknown. With higher concentrations of the same types of magnetic defects, the isostructural compound MnSb 2 Te 4 is a better model system for a systematic investigation of the connections among magnetism, topology, and lattice defects. In this work, the impact of antisite defects on the magnetism and electronic structure is studied in MnSb 2 Te 4 . Mn-Sb site mixing leads to complex magnetic structures and tunes the interlayer magnetic coupling between antiferromagnetic and ferromagnetic. The detailed nonstoichiometry and site mixing of MnSb2Te4 crystals depend on the growth parameters, which can lead to ≈40% of Mn sites occupied by Sb and ≈15% of Sb sites by Mn in as-grown crystals. Single-crystal neutron diffraction and electron microscopy studies show nearly random distribution of the antisite defects. Band structure calculations suggest that the Mn-Sb site mixing favors a ferromagnetic interlayer coupling, consistent with experimental observation, but is detrimental to the band inversion required for a nontrivial topology. Overall, our results suggest a long-range magnetic order of Mn ions sitting on Bi sites in MnBi 2 Te 4 . The effects of site mixing should be considered in all layered heterostructures that consist of alternating magnetic and topological layers, including the entire family of MnTe(Bi 2 Te 3 )n, its Sb analogs, and their solid solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Soil carbon stocks in temperate grasslands differ strongly across sites but are insensitive to decade-long fertilization

We report enhancing soil carbon (C) storage has the potential to offset human-caused increases in atmospheric CO 2 . Rising CO 2 has occurred concurrently with increasing supply rates of biologically limiting nutrients such as nitrogen (N) and phosphorus (P). However, it is unclear how increased supplies of N and P will alter soil C sequestration, particularly in grasslands, which make up nearly a third of non-agricultural land world-wide. Here, we leverage a globally distributed nutrient addition experiment (the Nutrient Network) to examine how a decade of N and P fertilization (alone and in combination) influenced soil C and N stocks at nine grassland sites spanning the continental United States. We measured changes in bulk soil C and N stocks and in three soil C fractions (light and heavy particulate organic matter, and mineral-associated organic matter fractions). Nutrient amendment had variable effects on soil C and N pools that ranged from strongly positive to strongly negative, while soil C and N pool sizes varied by more than an order of magnitude across sites. Piecewise SEM clarified that small increases in plant C inputs with fertilization did not translate to greater soil C storage. Nevertheless, peak season aboveground plant biomass (but not root biomass or production) was strongly positively related to soil C storage at seven of the nine sites, and across all nine sites, soil C covaried with moisture index and soil mineralogy, regardless of fertilization. Overall, we show that site factors such as moisture index, plant productivity, soil texture, and mineralogy were key predictors of cross-site soil C, while nutrient amendment had weaker and site-specific effects on C sequestration. This suggests that prioritizing the protection of highly productive temperate grasslands is critical for reducing future greenhouse gas losses arising from land use change.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Switchgrass nitrogen response and estimated production costs on diverse sites

Switchgrass ( Panicum virgatum L.) has been the principal perennial herbaceous crop investigated for bioenergy production in North America given its high production potential, relatively low input requirements, and potential suitability for use on marginal lands. Few large trials have determined switchgrass yields at field scale on marginal lands, including analysis of production costs. Thus, a field–scale study was conducted to develop realistic yield and cost estimates for diverse regions of the USA. Objectives included measuring switchgrass response to fertility treatments (0, 56, and 112 kg N ha –1 ) and generating corresponding estimates of production costs for sites with diverse soil and climatic conditions. Trials occurred in Iowa, New York, Oklahoma, South Dakota, and Virginia, USA. Cultivars and management practices were site specific, and field–scale equipment was used for all management practices. Input costs were estimated using final harvest–year (2015) prices, and equipment operation costs were estimated with the MachData model (2015). Switchgrass yields generally were below those reported elsewhere, averaging 6.3 Mg ha –1 across sites and treatments. Establishment stand percent ranged from 28% to 76% and was linked to initial year production. No response to N was observed at any site in the first production year. In subsequent seasons, N generally increased yields on well–drained soils; however, responses to N were nil or negative on less well–drained soils. Greatest percent increases in response to 112 kg N ha –1 were 57% and 76% on well–drained South Dakota and Virginia sites, where breakeven prices to justify N applications were over 70 and 63 Mg –1 , respectively. For some sites, typically promoted N application rates may be economically unjustified; it remains unknown whether a bioenergy industry can support the breakeven prices estimated for sites where N inputs had positive effects on switchgrass yield.

09 BIOMASS FUELS↗
DOE OSTI2024

High temperatures and low soil moisture synergistically reduce switchgrass yields from marginal field sites and inhibit fermentation

‘Marginal lands’ are low productivity sites abandoned from agriculture for reasons such as low or high soil water content, challenging topography, or nutrient deficiency. To avoid competition with crop production, cellulosic bioenergy crops have been proposed for cultivation on marginal lands, however on these sites they may be more strongly affected by environmental stresses such as low soil water content. In this study we used rainout shelters to induce low soil moisture on marginal lands and determine the effect of soil water stress on switchgrass growth and the subsequent production of bioethanol. Five marginal land sites that span a latitudinal gradient in Michigan and Wisconsin were planted to switchgrass in 2013 and during the 2018–2021 growing seasons were exposed to reduced precipitation under rainout shelters in comparison to ambient precipitation. The effect of reduced precipitation was related to the environmental conditions at each site and biofuel production metrics (switchgrass biomass yields and composition and ethanol production). During the first year (2018), the rainout shelters were designed with 60% rain exclusion, which did not affect biomass yields compared to ambient conditions at any of the field sites, but decreased switchgrass fermentability at the Wisconsin Central–Hancock site. In subsequent years, the shelters were redesigned to fully exclude rainfall, which led to reduced biomass yields and inhibited fermentation for three sites. When switchgrass was grown in soils with large reductions in moisture and increases in temperature, the potential for biofuel production was significantly reduced, exposing some of the challenges associated with producing biofuels from lignocellulosic biomass grown under drought conditions.

09 BIOMASS FUELS↗
DOE OSTI2015

SU-E-T-106: An Institutional Review of Using Commercially Available Software to Evaluate Treatment Plan Quality for Various Treatment Sites and Beam Deliveries

Purpose: Use Sun Nuclear Quality Reports™ with PlanIQ™ to evaluate different treatment delivery techniques for various treatment sites. Methods: Fifteen random patients with different treatment sites were evaluated. These include the Head/Neck, prostate, pelvis, lung, esophagus, axilla, bladder and abdomen. Initially, these sites were planned on the Pinnacle {sup 3} V9.6 treatment planning system and utilized nine 6MV step-n-shoot IMRT fields. The RT plan, dose and structure sets were sent to Quality Reports™ where a DVH was recreated and the plans were compared to a unique Plan Algorithm for each treatment site. Each algorithm has its own plan quality metrics and objectives, which include the PTV coverage, PTV maximum dose, the prescription dose outside the target, doses to the critical structures, and the global maximum dose and its location. Each plan was scored base on meeting each objective. Plans may have been reoptimized and reevaluated with Quality Reports™ based on the initial score. PlanIQ™ was used to evaluate if any objective not met was achievable or difficult to obtain. A second plan using VMAT delivery was created for each patient and scored with Quality Reports™. Results: There were a wide range of scores for the different treatment sites with some scoring better for IMRT plans and some better for the VMAT deliveries. The variation in the scores could be attributed to the treatment site, location, and shape of the target. Most deliveries were chosen for the VMAT due to the short treatment times and quick patient throughput with acceptable plan scores. Conclusion: The tools are provided for both physician and dosimetrist to objectively evaluate the use of VMAT delivery versus the step-n-shoot IMRT delivery for various sites. PlanIQ validates if objectives can be met. For the physicist, a concise pass/fail report is created for plan evaluation.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Lattice site–dependent metal leaching in perovskites toward a honeycomb-like water oxidation catalyst

Metal leaching during water oxidation has been typically observed in conjunction with surface reconstruction on perovskite oxide catalysts, but the role of metal leaching at each geometric site has not been distinguished. Here, we manipulate the occurrence and process of surface reconstruction in two model ABO 3 perovskites, i.e., SrSc 0.5 Ir 0.5 O 3 and SrCo 0.5 Ir 0.5 O 3 , which allow us to evaluate the structure and activity evolution step by step. The occurrence and order of leaching of Sr (A-site) and Sc/Co (B-site) were controlled by tailoring the thermodynamic stability of B-site. Sr leaching from A-site mainly generates more electrochemical surface area for the reaction, and additional leaching of Sc/Co from B-site triggers the formation of a honeycomb-like IrO x H y phase with a notable increase in intrinsic activity. A thorough surface reconstruction with dual-site metal leaching induces an activity improvement by approximately two orders of magnitude, which makes the reconstructed SrCo 0.5 Ir 0.5 O 3 among the best for water oxidation in acid.

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

EVI-EnSitePy (Electric Vehicle Infrastructure – Energy Estimation and Site Optimization Tool in Python) [EVI-X Modeling Suite] [SWR-25-07]

EVI-EnSitePy is a comprehensive agent-based tool designed for the analysis and design of high-power charging sites, encompassing a wide array of site agents including Electric Vehicles (EVs), chargers, energy storage units (ESS), renewable energy resources (DER), and loads. This versatile tool offers diverse functionalities and a modular modeling approach, allowing detailed configuration of agents based on power ratings, port numbers, energy capacities, demand requirements, charger interfaces, and flexibility to customize the tool for project specific goals. By simulating agent interactions and employing various metrics, EVI-EnSitePy enables the assessment of site performance, exploration of energy management systems (EMS), and implementation of innovative EV charging policies. Utilizing EV charge schedules and arrival states, the tool performs thorough charging site simulations, with outputs consisting of agent and site-level power profiles and statistical metrics. Employing a tree graph structure, EVI-EnSitePy supports nested site structures and power distribution modeling. The tool's ability to generate charging schedules deterministically or via stochastic analysis further enhances its versatility. Through its features and capabilities, EVI-EnSitePy offers a powerful platform for informed decision-making in the realm of high-power charging site design and operation.

Jackson, Derek [National Renewable Energy Laborato↗