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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

A demonstration of improved constraints on primordial gravitational waves with delensing

We present a constraint on the tensor-to-scalar ratio, $r$, derived from measurements of cosmic microwave background (CMB) polarization $B$-modes with "delensing,'' whereby the uncertainty on $r$ contributed by the sample variance of the gravitational lensing $B$-modes is reduced by cross-correlating against a lensing $B$-mode template. This template is constructed by combining an estimate of the polarized CMB with a tracer of the projected large-scale structure. The large-scale-structure tracer used is a map of the cosmic infrared background derived from Planck satellite data, while the polarized CMB map comes from a combination of South Pole Telescope, BICEP/Keck, and Planck data. We expand the BICEP/Keck likelihood analysis framework to accept a lensing template and apply it to the BICEP/Keck data set collected through 2014 using the same parametric foreground modelling as in the previous analysis. From simulations, we find that the uncertainty on $r$ is reduced by $\sim10\%$, from $\sigma(r)$= 0.024 to 0.022, which can be compared with a $\sim26\%$ reduction obtained when using a perfect lensing template. Applying the technique to the real data, the constraint on $r$ is improved from $r_{0.05} < 0.090$ to $r_{0.05} < 0.082$ (95% C.L.). Furthermore, this is the first demonstration of improvement in an $r$ constraint through delensing.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Internal gravity waves in massive stars: II. Frequency analysis across stellar mass

Stars that are over 1.6 solar masses are generally known to possess convective cores and radiative envelopes, which allows for the propagation of outwardly travelling internal gravity waves (IGWs). Here, we study the generation and propagation of IGWs in such stars using two-dimensional, fully non-linear hydrodynamical simulations with realistic stellar reference states from the one-dimensional stellar evolution code, Modules for Stellar Astrophysics. Compared to previous similar works, this study utilises radius-dependent thermal diffusivity profiles for five different stellar masses at the middle of the main sequence: 3 M ⊙ , 5 M ⊙ , 7 M ⊙ , 10 M ⊙ , and 13 M ⊙ . From the simulations, we find that the surface perturbations are larger for higher masses, but no noticeable trends are observed for the frequency slopes with different stellar masses. The slopes are also similar to the results from previous works. We compared our simulation results with stellar photometric data from a recent survey and we found that for frequency intervals above 8 μHz, there is a good agreement between the temperature frequency slopes from the simulations and the surface brightness variations of these observed stars. This indicates that the brightness variations are caused by core-generated IGWs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Development of Methods for In-line Monitoring of Yield Stress During the Transfer of Radioactive Waste - 20435

Radioactive waste slurries at the Savannah River Site (SRS) and Hanford often behave as non-Newtonian fluids with a yield stress. The yield stress increases the size of equipment needed to transport or mix these slurries and can increase the risk of process upsets. This property is often measured by collection of samples and transportation to a laboratory, which can increase the risk of personnel exposure and even change the rheology. In addition, slurry rheology has been observed to change with time. Real-time in-line monitoring (RTIM) of rheological properties of slurries can have substantial benefits to critical processes which are currently in operation or will be part of future plans in Department of Energy (DOE) complex processes. The need for an appropriate RTIM technology that can potentially minimize or eliminate numerous sampling operations was recently identified. This research at Florida International University focuses on addressing the need for a reliable RTIM technology at US Department of Energy sites. The objective of this work is to investigate and develop appropriate and reliable technologies that can perform accurate and easy measurements of yield stress with minimal changes to the flow conditions at US Department of Energy sites. Use of ultrasound in longitudinal and shear modes was considered as a method for monitoring of yield stress variations with no disturbance to the flow. Measurement of shear wave velocity (in shear mode) and monitoring of sound velocity variations with start of flow from rest (longitudinal mode) are the underlying principles. Measurement of pressure loss and liquid rise (due to static differential pressure) during flow of slurries were two other methods that were considered and investigated. In addition, analysis of stability depth of a penetrometer in slurry medium (penetrometer method) revealed a potential suitability. This paper presents efforts associated with investigation of different methods mentioned earlier for kaolin-water mixtures at different concentrations. Theoretical analysis showed that all methods under investigation were capable of monitoring yield stress in a desirable range of 0 to 70 pascal. A bench scale test setup was constructed for investigation of pressure loss and liquid rise methods. Simulants at different concentrations were created for initial testing campaigns. For ultrasonic testing, effects of yield stress on sound propagation speed in longitudinal and shear modes were investigated for simulants placed inside PVC pipes. Parameters such as simulant concentration and pipe diameter were varied to find optimal values. It was found that spacing (or medium thickness) of 1/8 inch or less was necessary to observe echoes with sufficient strength. In addition, a significant effect of yield stress on sound propagation velocity was observed. For the liquid rise method, kaolin-water simulant at 1.17 specific gravity was pumped through a 1/4 inch pipe and liquid height was measured in a vertical riser branching off a three-way connection. Static gauge pressure was varied within [0.3 to 1.1] psi range by increase of pumping pressure and flow. Results showed consistent yield stress data within 10% deviation from values reported by a rheometer. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

When can we detect lianas from space? Toward a mechanistic understanding of liana‐infested forest optics

Abstract Lianas, woody vines acting as structural parasites of trees, have profound effects on the composition and structure of tropical forests, impacting tree growth, mortality, and forest succession. Remote sensing could offer a powerful tool for quantifying the scale of liana infestation, provided the availability of robust detection methods. We analyze the consistency and global geographic specificity of spectral signals—reflectance across wavelengths—from liana‐infested tree crowns and forest stands, examining the underlying mechanisms of these signals. We compiled a uniquely comprehensive database, including leaf reflectance spectra from 5424 leaves, fine‐scale airborne reflectance data from 999 liana‐infested canopies, and coarse‐scale satellite reflectance data covering 775 ha of liana‐infested forest stands. To unravel the mechanisms of the liana spectral signal, we applied mechanistic radiative transfer models across scales, establishing a synthesis of the relative importance of different mechanisms, which we corroborate with field data on liana leaf chemistry and canopy structure. We find a consistent liana spectral signal at canopy and stand scales across globally distributed sites. This signature mainly arises at the canopy level due to direct effects of more horizontal leaf angles, resulting in a larger projected leaf area, and indirect effects from increased light scattering in the near and short‐wave infrared regions, linked to lianas' less costly leaf construction compared with trees on average. The existence of a consistent global spectral signal for lianas suggests that large‐scale quantification of liana infestation is feasible. However, because the traits responsible for the liana canopy‐reflectance signal are not exclusive to lianas, accurate large‐scale detection requires rigorously validated remote sensing methods. Our models highlight challenges in automated detection, such as potential misidentification due to leaf phenology, tree life history, topography, and climate, especially where the scale of liana infestation is less than a single remote sensing pixel. The observed cross‐site patterns also prompt ecological questions about lianas' adaptive similarities in optical traits across environments, indicating possible convergent evolution due to shared constraints on leaf biochemical and structural traits.

Environmental Sciences & Ecology↗
DOE OSTI2021

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

In this work, we describe a machine learning approach to rapidly tune density functional tight binding models for the description of detonation chemistry in organic molecular materials. Resulting models enable simulations on the several 10s of ps scales characteristic to these processes, with “quantum-accuracy.” We use this approach to investigate early shock chemistry in 3,4-bis(3-nitrofurazan-4-yl)furoxan, a hydrogen-free energetic material known to form onion-like nanocarbon particulates following detonation. We find that the ensuing chemistry is significantly characterized by the formation of large C x N y O z species, which are likely precursors to the experimentally observed carbon condensates. Beyond utility as a means of investigating detonation chemistry, the present approach can be used to generate quantum-based reference data for the development of full machine-learned interatomic potentials capable of simulation on even greater time and length scales, i.e., for applications where characteristic time scales exceed the reach of methods including Kohn–Sham density functional theory, which are commonly used for reference data generation.

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

A generalization of the shock invariant relationship

Shock invariant relationship, which was conceived for inert shock waves to derive the 4th power relationship between shock pressure and maximum strain rate, is generalized for reactive shock waves such as Chapman–Jouget detonation and shock-induced vaporization. The generalization, based on the first-order reaction models, is a power function relationship between overall dissipated energy (Δe dis ) and reaction time Δτ such that Δe dis Δτ 1/α = constant, where the power coefficient α is found to be in the range of 2/3–4. Experimental data, though scarce, are consistent with the generalization. Implication of the generalization for inert shocks is also considered and suggests a broad range of the 4th power coefficient including an inequality equation that constrains the shock and particle velocity relationship.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Photoproduction of the Λ(1520) hyperon with a 9 GeV photon beam at GlueX

The GlueX experiment is located at the Thomas Jefferson National Accelerator Facility (JLab) in Newport News, VA, USA. It features a hermetic 4π detector with excellent tracking and calorimetry capabilities. Its 9 GeV linearly polarized photon beam is produced from the 12 GeV electron beam, delivered by JLab’s Continuous Electron Beam Accelerator Facility (CEBAF), via bremsstrahlung on a thin diamond and is incident on a LH2 target. GlueX recently finished its first data taking period and published first results. The main goal of GlueX is to measure gluonic excitations of mesons. These so-called hybrid or exotic mesons are predicted by Quantum Chromodynamics (QCD) but haven’t been experimentally confirmed yet. They can have quantum numbers not accessible by ordinary quark-antiquark pairs which helps in identifying them using partial wave analysis techniques. The search for exotic mesons requires a very good understanding of photoproduction processes in a wide range of final states, one of them being pK + K - which contains many meson and baryon reactions. The Λ(1520) is a prominent hyperon resonance in this final state and is the subject of this presentation. This talk will give an introduction to the GlueX experiment and show preliminary results for the photoproduction of the Λ(1520) hyperon. The measurement of important observables like the photon beam asymmetry and spin-density matrix elements will be discussed and an outlook to possible measurements of further hyperon states in the pK + K - final state will be given.

Pauli, Peter↗
DOE OSTI2021

AutoCCS: automated collision cross-section calculation software for ion mobility spectrometry–mass spectrometry

Abstract Motivation Ion mobility spectrometry (IMS) separations are increasingly used in conjunction with mass spectrometry (MS) for separation and characterization of ionized molecular species. Information obtained from IMS measurements includes the ion’s collision cross section (CCS), which reflects its size and structure and constitutes a descriptor for distinguishing similar species in mixtures that cannot be separated using conventional approaches. Incorporating CCS into MS-based workflows can improve the specificity and confidence of molecular identification. At present, there is no automated, open-source pipeline for determining CCS of analyte ions in both targeted and untargeted fashion, and intensive user-assisted processing with vendor software and manual evaluation is often required. Results We present AutoCCS, an open-source software to rapidly determine CCS values from IMS-MS measurements. We conducted various IMS experiments in different formats to demonstrate the flexibility of AutoCCS for automated CCS calculation: (i) stepped-field methods for drift tube-based IMS (DTIMS), (ii) single-field methods for DTIMS (supporting two calibration methods: a standard and a new enhanced method) and (iii) linear calibration for Bruker timsTOF and non-linear calibration methods for traveling wave based-IMS in Waters Synapt and Structures for Lossless Ion Manipulations. We demonstrated that AutoCCS offers an accurate and reproducible determination of CCS for both standard and unknown analyte ions in various IMS-MS platforms, IMS-field methods, ionization modes and collision gases, without requiring manual processing. Availability and implementation https://github.com/PNNL-Comp-Mass-Spec/AutoCCS. Supplementary information Supplementary data are available at Bioinformatics online. Demo datasets are publicly available at MassIVE (Dataset ID: MSV000085979).

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Precise β branching-ratio measurement for the 0 + → 0 + superallowed decay of 34 Ar

We have measured the branching ratio for the superallowed 0 + → 0 + β transition from 34 Ar to be 0.9448(8), and determined its ft value to be 3058.1(28) s, a result with ±0.09% precision, which is a factor of three improvement over the previous result based on current world data. The ft-value ratio for the mirror pair of superallowed transitions 34 Ar → 34 Cl and 34 Cl → 34 S, becomes the most precise yet measured and, in a sensitive test of the method used to calculate the isospin-symmetry-breaking correction, δ C , it agrees well with the ratio as calculated with Woods-Saxon radial wave functions. This confirms the method used in the most recent survey of superallowed decays to extract V ud , the up-down quark-mixing element of the Cabibbo-Kobayashi-Maskawa matrix. Additionally, our branching-ratio results for the four observed Gamow-Teller branches to 1 + states in 34 Cl are shown to agree well with shell-model calculations based on the same effective interactions that were used in the determination of δ C .

39 ≤ A ≤ 58↗
DOE OSTI2026

Interlayer coupling in two-dimensional MoS 2 and phosphorene bilayers: Benchmark quantum Monte Carlo study of interaction energies and quasiparticle band gaps

Using high-accuracy many-body quantum Monte Carlo (QMC) methods, we study the effect of interlayer coupling on the properties of two-dimensional freestanding bilayers (BLs) of MoS 2 and phosphorene. The properties of the two BL-materials are very different and largely determined by the interlayer interaction, which is purely van der Waals in MoS 2 and partially electronic/chemical in phosphorene, resulting in a modest layer-dependent property modulation in MoS 2 and strong modulation in phosphorene. Multireference and symmetry considerations are used to construct state-of-the-art accuracy QMC trial wave functions. We determine the quasiparticle band gaps for both materials, $Δ^{\textrm{qp}}_{Γ→\textrm{K}}$ = 2.45 ± 0.05 eV in BL-MoS 2 and $Δ^{\textrm{qp}}_{Γ→Γ}$=1.59 ±0.1eV in BL-phosphorene. In conclusion, these benchmark band-gap values make it possible to consolidate the interpretation of the widely scattered experimental and theory data.

Huang, Yongda [Slovak Academy of Sciences (SAS), B↗
DOE OSTI2026

HfTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys hafnium-titanium (Hf-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Hf and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2026

TiV_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys titanium-vanadium (Ti-V). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP). Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Ti and V. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantification of spatial and seasonal trends in the atmosphere and construction of statistical models for infrasonic propagation

SUMMARY Infrasonic waves are influenced by variations in the density, pressure and temperature as well as the ambient winds. Modelling infrasonic propagation can be challenging due to the dynamic nature of the atmosphere as well as the sparseness of measurements which result in variability and notable uncertainty. A framework is presented to quantify spatial and seasonal trends in atmospheric structure via analysis of the effective sound speed profile and identification of temporal trends in the middle atmospheric waveguide produced by the circumpolar vortex winds. Seasonal definitions identifying typical atmospheric structures during the summer, winter and spring/fall transition periods are identified using atmospheric data from 2010 through 2020. Seasonal trend analysis is conducted for a number of locations across the contiguous United States to quantify spatial variations in atmospheric structure that impact infrasonic propagation. For each season and location, empirical orthogonal function analysis is used to reduce the historical archive of atmospheric data into a smaller representative set that can be analysed using numerical tools more efficiently. Infrasonic ray tracing and finite-frequency modal propagation analyses are applied to construct propagation path geometry and transmission loss statistics which are useful in localization and yield estimation for infrasonic sources, respectively. An example application is detailed in which transmission loss statistics are combined with an explosive source model and noise statistics to quantify the capability of a network to detect nearby sources.

58 GEOSCIENCES↗
DOE OSTI2023

Limits on the Range and Rate of Change in Power Take-Off Load in Ocean Wave Energy Conversion: A Study Using Model Predictive Control

Previous work comparing power take-off (PTO) architectures for ocean wave-powered reverse osmosis suggests that variable displacement in the wave energy converter (WEC)-driven pump does not offer a significant performance advantage. A limitation of that study is that the WEC was subject to a constant load within a given sea state (“Coulomb damping”) and did not account for controlled, moment-to-moment variation of the PTO load enabled by a variable displacement pump. This study explores the potential performance advantage of a variable PTO load over Coulomb damping. Model predictive control is used to provide optimal load control with constraints on the PTO load. The constraints include minimum and maximum loads and a limit on the rate of load adjustment. Parameter studies on these constraints enable conclusions about PTO design requirements in addition to providing an estimated performance advantage over Coulomb damping. Numerical simulation of the Oyster 1 WEC is carried out with performance weighted by historical sea state data from Humboldt Bay, CA. The results show a performance advantage of up to 20% higher yearly-average power absorption over Coulomb damping. Additionally, the parameter studies suggest that the PTO load should be adjustable down to at least 25% of the maximum load and should be adjustable between the minimum and maximum loads within a few seconds.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Machine Learning for Processing Ultrasonic Data from Long-Term Monitoring of Concrete with Alkali-Silica Reaction (ASR)

The alkali–silica reaction (ASR) is a phenomenon that leads to material degradation in concrete, resulting in the formation of microcracks and cracks. This deterioration causes a loss of mechanical properties, concrete damage, and even corrosion. To address this issue, ultrasonic nondestructive evaluation can be employed as a technique for long-term monitoring of ASR development and condition assessment of concrete subjected to ASR. However, traditional approaches typically utilize only a few wave parameters, such as wave velocity or amplitude, to characterize ASR-induced concrete damage while disregarding the majority of information present in the ultrasonic signals.

36 MATERIALS SCIENCE↗
DOE OSTI2026

NbTi_BCC_SolidSolution_128atoms_VASP6

We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-titanium (Nb-Ti). The electronic structures of alloys have been calculated using Vienna Ab initio Simulation Package (VASP), https://github.com/ORNL/ScalableWorkflow_VASP_Calculations. Within this package the DFT approach is used to reduce many-body Schrodinger equation to set of single particle Kohn-Sham (KS) equations. The generalized electronic exchange-correlation functional is described by generalized gradient approximation with the Perdew-Burke-Ernzerhof parametrization. The electron-ion interactions is described by pseudopotentials developed within the plane-wave basis projector augmented-wave (PAW) approach. These pseudopotentials are available at the VASP portal (http://cms.mpi.univie.ac.at/vasp/). Our calculations have been run with the pseudopotentials treating s and p semi-core states as valence in case for the elements Nb and Ti. The electronic densities and potentials are expanded over plane-waves with energy cutoff of 350 eV. 2x2x2 k-mesh and normal precision were used. The alloys were modeled by supercell containing 128 randomly distributed atoms. At initial step the atoms occupy perfect bcc lattice cites. This initial structure was optimized until energy changes less than 1e-6 eV, while forces acting on atoms don't exceed 1e-2 eV/angstrom. The electron-ion interaction is described by PAW pseudopotentials. The calculations have been collected by sampling chemical compositions across the entire compositional range. The chemical compositions have been sampled by progressively changing the number of atoms per constituent by 4. For each chemical composition of binaries and ternaries, the first-principle calculations have been run for 100 randomized arrangements of the constituents on the BCC lattice sites. We collected data for a total of 3,100 randomized atomic structures over 31 chemical compositions. The calculations have been collected on Air Force HPC11 cluster using the VASP 6.5.1. Additional methodology and file structure information is available in the dataset README.txt file.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quasi-optical beam tracing module development for millimeter-wave high-wavenumber collective scattering on the NSTX-U and EAST tokamaks

A Python3-based beam tracing code utilizing Quasi-Optics has been developed to track both incident and receiving beams in high-k collective millimeter wave scattering systems within magnetic fusion plasmas. In contrast to existing ray tracing codes that solely consider refraction, this beam tracing code incorporates diffraction phenomena, providing a more comprehensive calculation. Here, this enhanced capability allows for a more accurate calculation of the scattering volume and spatial resolution in high-k collective scattering systems, crucial for evaluating system performance and facilitating data analysis. Unlike Geometrical Optics, Quasi-Optics employs the complex eikonal method, representing a Gaussian beam as a collection of coupled rays to accurately preserve diffraction characteristics. The developed code is intended for application in NSTX-Upgrade and EAST high-k beam tracing analyses, targeting frequencies of 693 GHz and 270 GHz, respectively. The high-k system's primary objective is the observation of electron-scale instabilities. Employing a symplectic integrator, the code ensures numerical accuracy, assessed through the conservation of the Hamiltonian. With its precision and efficiency, the code facilitates rapid inter-shot analyses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Graphite Intercalation Compounds Derived by Green Chemistry as Oxygen Reduction Reaction Catalysts

Precious group metal (PGM) catalysts such as Pt supported on carbon supports are expensive catalysts utilized for the oxygen reduction reaction (ORR) due to their unmatched catalytic activity and durability. As an alternative, PGM-free ORR electrocatalysts that offer respectable catalytic activity are being pursued. Most of the notable PGM-free catalysts are obtained either from a bottom-up approach synthesis utilizing nitrogen-rich polymers as building blocks, or from a top down approach, where nitrogen and metal moieties are incorporated to carbonaceous matrixes. The systematic understanding of the origin of catalytic activity for either case is speculative and currently employed synthesis techniques typically generate large amounts of hazardous waste such as acids, oxidizing agents, and solvents. Herein, for the first time, we investigate the catalytic activity of graphite-based materials obtained via intercalation strategies that minimally perturb the graphitic backbone. Here, our outlined approaches demonstrate initial efforts to not only elucidate the role of each element but also significantly reduce the use of hazardous chemicals, which remains a pressing challenge. Graphite intercalation compounds (GIC) were obtained using fewer steps and solvent-free processes. X-ray diffraction and Raman results confirm the successful intercalation of FeCl 3 between graphite layers. Electrochemical data shows that the ORR performance of FeCl 3 -intercalated GIC displays slight improvement where the onset potential reaches 0.77 V vs RHE in alkaline environments. However, expansion of the graphite and solvent-free incorporation of iron and nitrogen moieties resulted in a significant increase in ORR activity with onset potential to 0.89 V vs RHE, a maximum half-wave of 0.72 V vs RHE, and a limiting current of about 2.5 mA cm –2 . We anticipate that the use of near solvent-free processes that result in a high yield of catalysts along with the fundamental insight into the origin of electrochemical activity will tremendously impact the methodologies for developing next-generation ORR catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗