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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Rationalizing Acidic Oxygen Evolution Reaction over IrO 2 : Essential Role of Hydronium Cation

Abstract The development of active, stable, and more affordable electrocatalysts for acidic oxygen evolution reaction (OER) is of great importance for the practical application of electrolyzers and the advancement of renewable energy conversion technologies. Currently, IrO 2 is the only catalyst with high stability and activity, but a high cost. Further optimization of the catalyst is limited by the lack of understanding of catalytic behaviors at the acid‐IrO 2 interface. Here, in strong interaction with the experiment, we develop an explicit model based on grand‐canonical density function theory (GC‐DFT) calculations to describe acidic OER over IrO 2 . Compared to the explicit models reported previously, hydronium cations (H 3 O + ) are introduced at the electrochemical interface in the current model. As a result, a variation in stable IrO 2 surface configuration under the OER operating condition from previously proposed complete *O‐coverage to a mixture coverage of *OH and *O is revealed, which is well supported by in situ Raman measurements. In addition, the accuracy of predicted overpotential is increased in comparison with the experimentally measured. More importantly, an alteration of the potential limiting step from previously identified *O→*OOH to *OH→*O is observed, which opens new opportunities to advance the IrO 2 ‐based catalysts for acidic OER.

Mou, Tianyou↗
DOE OSTI2024

Rationalizing Acidic Oxygen Evolution Reaction over IrO 2 : Essential Role of Hydronium Cation

The development of active, stable, and more affordable electrocatalysts for acidic oxygen evolution reaction (OER) is of great importance for the practical application of electrolyzers and the advancement of renewable energy conversion technologies. Currently, IrO 2 is the only catalyst with high stability and activity, but a high cost. Further optimization of the catalyst is limited by the lack of understanding of catalytic behaviors at the acid-IrO 2 interface. Here, in strong interaction with the experiment, we develop an explicit model based on grand-canonical density function theory (GC-DFT) calculations to describe acidic OER over IrO 2 . Compared to the explicit models reported previously, hydronium cations (H 3 O + ) are introduced at the electrochemical interface in the current model. As a result, a variation in stable IrO 2 surface configuration under the OER operating condition from previously proposed complete *O-coverage to a mixture coverage of *OH and *O is revealed, which is well supported by in situ Raman measurements. In addition, the accuracy of predicted overpotential is increased in comparison with the experimentally measured. More importantly, in this study, an alteration of the potential limiting step from previously identified *O→*OOH to *OH→*O is observed, which opens new opportunities to advance the IrO 2 -based catalysts for acidic OER.

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

Unlocking High Capacity and Reversible Alkaline Iron Redox Using Silicate-Sodium Hydroxide Hybrid Electrolytes

Alkaline iron (Fe) batteries are attractive due to the high abundance, low cost, and multiple valent states of Fe but show limited columbic efficiency and storage capacity when forming electrochemically inert Fe 3 O 4 on discharging and parasitic H 2 on charging. Herein, sodium silicate is found to promote Fe(OH) 2 /FeOOH against Fe(OH) 2 /Fe 3 O 4 conversions. Electrochemical experiments, operando X-ray characterization, and atomistic simulations reveal that improved Fe(OH) 2 /FeOOH conversion originates from (i) strong interaction between sodium silicate and iron oxide and (ii) silicate-induced strengthening of hydrogen-bond networks in electrolytes that inhibits water transport. Furthermore, the silicate additive suppresses hydrogen evolution by impairing energetics of water dissociation and hydroxyl de-sorption on iron surfaces. In conclusion, this new silicate-assisted redox chemistry mitigates H 2 and Fe 3 O 4 formation, improving storage capacity (199 mAh g -1 in half-cells) and coulombic efficiency (94 % after 400 full-cell cycles), paving a path to realizing green battery systems built from earth-abundant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A precise electron EDM constraint on CP-odd heavy-quark Yukawas

CP-odd Higgs couplings to bottom and charm quarks arise in many extensions of the standard model and are of potential interest for electroweak baryogenesis. These couplings induce a contribution to the electron EDM. The experimental limit on the latter then leads to a strong bound on the CP-odd Higgs couplings. We point out that this bound receives large QCD corrections, even though it arises from a leptonic observable. We calculate the contribution of CP-odd Higgs couplings to the bottom and charm quarks in renormalisation-group improved perturbation theory at next-to-leading order in the strong interaction, thereby reducing the uncertainty to a few percent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Efficient use of quantum computers for collider physics

Most observables at particle colliders involve physics at a wide variety of distance scales. Due to asymptotic freedom of the strong interaction, the physics at short distances can be calculated reliably using perturbative techniques, while long distance physics is non-perturbative in nature. Factorization theorems separate the contributions from different scales, allowing to identify the pieces that can be determined perturbatively from those that require non-perturbative information, and if the non-perturbative pieces can be reliably determined, one can use experimental measurements to extract the short distance effects, sensitive to possible new physics. Without the ability to compute the non-perturbative ingredients from first principles one typically identifies observables for which the non-perturbative information is universal in the sense that it can be extracted from some experimental observables and then used to predict other observables. In this paper we argue that the future ability to use quantum computers to calculate non-perturbative matrix elements from first principles will allow to make predictions for observables with non-universal non-perturbative long-distance physics.

Algorithms and Theoretical Developments↗
DOE OSTI2024

Block copolymer-mediated synthesis of TiO2/RuO2 nanocomposite for efficient oxygen evolution reaction

Abstract An amphiphilic block copolymer, poly (styrene-2-polyvinyl pyridine-ethylene oxide), was used as a structure-directing and stabilizing agent to synthesize TiO 2 /RuO 2 nanocomposite. The strong interaction of polymers with metal precursors led to formation of a porous heterointerface of TiO 2 /RuO 2 . It acted as a bridge for electron transport, which can accelerate the water splitting reaction. Scanning electron microscopy, energy-dispersive X -ray spectroscopy, transmission electron microscopy, and X -ray diffraction analysis of TiO 2 /RuO 2 samples revealed successful fabrication of TiO 2 /RuO 2 nanocomposites. The TiO 2 /RuO 2 nanocomposites were used to measure electrochemical water splitting in three-electrode systems in 0.1-M KOH. Electrochemical activities unveil that TiO 2 /RuO 2 -150 nanocomposites displayed superior oxygen evolution reaction activity, having a low overpotential of 260 mV with a Tafel slope of 80 mVdec −1 . Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2024

Theoretical and experimental constraints for the equation of state of dense and hot matter

Abstract This review aims at providing an extensive discussion of modern constraints relevant for dense and hot strongly interacting matter. It includes theoretical first-principle results from lattice and perturbative QCD, as well as chiral effective field theory results. From the experimental side, it includes heavy-ion collision and low-energy nuclear physics results, as well as observations from neutron stars and their mergers. The validity of different constraints, concerning specific conditions and ranges of applicability, is also provided.

Kumar, Rajesh (ORCID:0000000327463956)↗
DOE OSTI2025

Cooperative and bifunctional Ga-Ca-Cr 2 O 3 @CaO structured monoliths as versatile platform for reactive capture of CO 2 and its subsequent conversion to ethylene

Cooperative and bifunctional materials (BFMs) that integrate adsorbents and catalysts offer a promising strategy for the reactive capture of CO 2 to produce valuable fuels and chemicals. In this study, we developed structured BFMs via 3D printing that combine CaO as an adsorbent with Ga–Ca–Cr 2 O 3 metal oxides as the catalyst for the reactive capture of CO 2 and its subsequent conversion to C 2 H 4 via the oxidative dehydrogenation of C 2 H 6 (CO 2 -ODHE). Three different Ga–Ca compositions were used to modify the catalyst surface characteristics and enhance C 2 H 4 selectivity. In these formulations, Ga ions stabilize the oxygen lattice of the BFM, while Ca ions interact strongly with Cr to form CaCrO 4 , thereby altering the oxygen species and enhancing the material’s basic properties. Under adsorption–reaction conditions at 600–650 °C, the optimal BFM achieved an excellent C 2 H 4 selectivity of 96.4 %, attributed to a balanced redox process and improved basicity that facilitate efficient C 2 H 6 conversion and rapid desorption of C 2 H 4 without excessive oxidation. Overall, this work provides new insights into the formulation of BFMs monoliths and highlights the critical role of catalytic surface modification in enhancing C 2 H 4 selectivity in the CO 2 -ODHE reactive capture process.

C2H4 production↗
DOE OSTI2025

Biphasic solvents for post-combustion CO 2 capture from natural gas flue Gas

Fossil fuel fired power plants are generally expected to remain one of the most significant global sources of electricity for decades to come. Consequently, carbon management technologies are needed to reduce or eliminate ongoing emissions from these sources. Amongst the many techniques for carbon capture, aqueous amine-based absorbents (monoethanolamine, MEA, in particular) are, presently, considered the leading technology for post-combustion CO 2 point-source capture. These technologies are nevertheless limited by their high capital and regeneration energy costs. Biphasic solvents have been identified as an attractive alternative to traditional MEA based absorbents due to their potential energy savings. Thus far, however, the research on biphasic solvents has largely focused on their performance in coal flue gas while more dilute natural gas flue gas applications have received relatively little attention. Here, this work examines the performances of two novel biphasic solvent blends, diethylenetriamine (DETA) and triethylenetetramine (TETA), in CO 2 capture from a natural gas flue gas simulant. Across several regeneration tests, both solvents achieved considerable energy savings over the benchmark MEA solution. Specifically, the energy consumption per mol CO 2 recovered for the DETA-based and TETA-based solvents was 46 % and 35 % less than that of the benchmark MEA solution, respectively. Molecular dynamics simulations were also performed to gain a deeper understanding of the phase separation phenomena that occur as a consequence of CO 2 absorption. These simulations indicated that phase change was driven by the strong interaction between the absorption products and water, while the degree of separation depended on the CO 2 loading.

Biphasic solvents↗
DOE OSTI2025

Mn(II)-induced phase transformation of Mn(IV) oxide in seawater

Manganese (Mn) oxides are key components of oceanic and lacustrine Mn nodules and influence metal cycling through oxidation and adsorption processes. Layered Mn oxides (LMOs) are the most common minerals in these nodules and the immediate products of microbially mediated Mn(II) oxidation by O 2 . LMOs can transform into tunneled Mn oxides (TMOs), Mn oxyhydroxides (MnOOH), or Mn(II,III) phase (Mn 3 O 4 ). LMOs often concur with Mn(II) in the environment and the adsorption and oxidation of Mn(II) by LMOs can greatly promote the transformation of LMOs to those phases. However, the Mn(II)-promoted transformation of LMOs in seawater—rich in various cations (300 mM Na + , 10 mM K + , 50 mM Ca 2+ , and 10 mM Mg 2+ ) remains poorly understood. We examined the transformation of δ-MnO 2 in artificial seawater (pH 8.2) under anoxic conditions with the Mn(II)/MnO 2 ratio (r) ranging from 0.08 to 3.83. To assess the effect of ionic strength (IS), parallel experiments were conducted in a mixed 530 mM NaCl and 10 mM KCl solution (having seawater ionic strength but without Ca 2+ and Mg 2+ ) and in 100 mM NaCl solution as a control. At low r (0.08), δ-MnO 2 transformed into triclinic birnessite and a 4 × 4 TMO in 100 mM NaCl solution, which, however, was suppressed in seawater due to strong interactions of Ca 2+ /Mg 2+ with δ-MnO 2 . In the mixed 530 mM NaCl and 10 mM KCl solution (the same ionic strength as of seawater), the transformation occurred extensively but the products had lower crystallinity compared to in 100 mM NaCl solution. At the high Mn(II)/MnO 2 ratios (0.5 ≤ r ≤ 3.83), δ-MnO 2 transformed extensively into MnOOH phases and hausmannite (Mn 3 O 4 ) in 100 mM NaCl solution. The seawater suppressed the transformation, but the suppression became weaker with increasing Mn(II)/MnO 2 ratio. For example, the transformation was completely suppressed at r = 0.5 but essentially negligible at r = 3.83. The suppression at these high Mn(II)/MnO 2 ratios was mainly ascribed to the influence of Ca 2+ and Mg 2+ rather than of the high IS, and the weaker suppression at the higher Mn(II)/MnO 2 ratio suggests stronger competition of Mn(II) with Ca 2+ /Mg 2+ for interacting with δ-MnO 2 . Moreover, the composition and crystallinity of the transformation products (i.e., the relative abundance of MnOOH (α, β, and γ) and Mn 3 O 4 ) were influenced by both the high ionic strength and the presence of Ca 2+ and Mg 2+ . Therefore, even though Ca 2+ and Mg 2+ concentrations are much lower than Na + in seawater, their impacts on the transformation are dominant. Our study explains why MnOOH phases, hausmannite, and TMOs are less common than LMOs in oceanic environments, partially because seawater chemistry suppresses their formation. LMOs are the most reactive for metal adsorption and oxidation among all Mn oxides. Thus, the high stability of LMOs in an oceanic environment confers the high impacts of Mn oxides on metal cycling in the ocean.

Divalent manganese↗
DOE OSTI2026

Modulating Cu electrode microenvironments with MOF coatings: insights from molecular dynamics and electrochemical experiments of CO reduction

Metal-organic frameworks (MOFs) present a compelling strategy for tuning electrochemical interfaces by reshaping interfacial solvent structure. In this study, we examine how MOF coatings influence the microenvironment at copper electrodes during the CO electroreduction reaction (CORR) using a combined approach of molecular dynamics (MD) simulations and electrochemical experiments. Two MOFs, NU-901 and ZIF-8, are selected to explore the impact of pore size and channel hydrophobicity on electrochemical activity and interfacial concentration in acetonitrile (ACN) and dimethyl sulfoxide (DMSO) electrolytes. Electrochemical measurements reveal that MOF@Cu electrodes exhibit lower Faradaic efficiencies for CO hydrogenation products (ethylene and methane) compared to bare copper but have dramatic impacts on the interfacial microenvironment. NU-901, with its larger pores and strong interactions with DMSO, traps DMSO molecules and enhances CO coordination in DMSO but suppresses CORR selectivity in favor of the hydrogen evolution reaction (HER). ZIF-8, with smaller pores and hydrophobic channels, limits the interfacial water concentration, and, in ACN, promotes CO coordination. The simulations provide insights into how MOFs can act as physical modulators of reactant delivery and interfacial structure to control electrochemical microenvironments. This work highlights the value of molecular dynamics in uncovering how structural features of MOFs influence interfacial phenomena, even when catalytic performance is not directly improved.

Copper electrode microenvironments↗
DOE OSTI2025

Electrochemical recovery of Gd into liquid Bi in molten LiCl-KCl-GdCl 3

The electrochemical recovery of Gd into liquid Bi electrodes was investigated in molten LiCl-KCl-GdCl 3 electrolyte at 773–973 K using constant currents of 10–150 mA cm −2 . High round-trip coulombic efficiency (>97 %) was demonstrated for deposition and removal of Gd into and from liquid Bi at all temperatures, confirming chemically reversible electrode reactions towards high recovery yield of Gd using liquid Bi. Furthermore, the overpotential associated with deposition of Gd into the liquid Bi electrode gradually increased with current density and decreased with temperature. At the lowest temperature of 773 K, a steep increase in overpotential was evident at high current densities due to slower mass transport and low solubility of Gd in liquid Bi (0.5 at.% Gd). Based on the impedance spectra of Bi electrodes at 773–973 K, the exchange current density was estimated to be 110–220 mA cm −2 , indicating facile charge transfer at the liquid electrode-electrolyte interface. Post-mortem characterization of Bi cathodes after electrolysis at 873 K indicated the formation of a solid GdBi(s) compound layer at the Bi electrode surface. Chemical analysis of Bi cathodes at various deposited Gd compositions resulted in Faradaic efficiencies of ∼75–84 %, promising a high recovery yield of Gd from molten salts using a strongly-interacting liquid Bi electrode.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Substituent size versus metal binding of inhibitors with variants of influenza endonuclease

The influenza virus causes a significant burden of illness each year. Although vaccination is the most effective method to prevent seasonal influenza infection, viral escape mechanisms make vaccine composition difficult to predict. Antivirals are crucial for decreasing rates of morbidity and mortality from influenza viral infection. The newest anti-influenza drugs target the RNA-dependent RNA polymerase acidic N-terminal (PA N ) endonuclease, a critical component of influenza viral replication machinery. This study examines the structure of inhibitors of PAN that utilize a hydroxypyridinone-based metal-binding pharmacophore (MBP). Specifically, this report explores how the size of substituent groups impacts the binding conformation and affinity of a series of compounds against both wild-type (WT) and resistance mutant strains, I38T and E23K. Co-crystal structures revealed that the distance between compounds and enzyme residue 38 was conserved to maintain strong interactions, resulting in deviations from ideal coordination geometries at the active site metal centers. This suggests the interactions with residue 38 with each compound is important and can impact inhibitor potency as a consequence of distortions in the metal binding geometry of the compounds.

Endonuclease↗
DOE OSTI2026

William A. Bardeen: A life in physics and the legacy of the chiral anomaly

William Allan Bardeen (September 15, 1941 − November 18, 2025) was an American theoretical physicist who worked at the Fermi National Accelerator Laboratory. He is renowned for his foundational work on the chiral anomaly, the Adler-Bardeen theorem, the non-Abelian anomaly and gravitational anomalies. He was instrumental in the development of quantum chromodynamics and its applications, such as semileptonic decays and the Λ $\overline{MS}$ scheme frequently used in perturbative analysis of high energy processes involving strong interactions. Bardeen also played a major role in developing a theory of dynamical breaking of electroweak symmetry via top quark condensates, leading to one of the first composite Brout-Englert-Higgs boson models. His work on the chiral symmetry dynamics of heavy-light quark bound states correctly predicted abnormally long-lived resonances which are chiral symmetry partners of the ground state.

Hill, Christopher T. [Fermi National Accelerator L↗
DOE OSTI2025

Quantum entanglement in nuclear fission

Nuclear fission presents a unique example of quantum entanglement in strongly interacting many-body systems. A heavy nucleus can split into hundreds of combinations of two complementary fragments in the fission process. The entanglement of fragment wave functions is persistent even after separation and impacts the partition of particles and energies between fragments. Based on microscopic dynamical calculations of the fission of 240 Pu, this work finds that dynamical quantum entanglement is indispensable in the appearance of sawtooth distributions of average excitation energies of fragments and thus neutron multiplicities, but not in average neutron excess of fragments. Both sawtooth slopes from particle-number projections are found to be steep – a feature which can be alleviated by random fluctuations. The persistent entanglement is mainly due to non-adiabatic dynamics since the final splitting is so fast that the non-localization of wave functions is kept during the separation. These findings may impact the understanding of quantum entanglement more broadly in mesoscopic systems

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Probing spin and lifetime correlations in entangled hyperon-antihyperon pairs

Quantum entanglement has now been demonstrated in several hadronic systems, revealing that non-classical spin correlations survive even through the strong-interaction hadronization process. To date, however, all studies have focused exclusively on angular observables, leaving the possibility untouched that quantum coherence might also influence the decay times of entangled partners. In this work we propose data-driven tests of spin-lifetime and lifetime-lifetime correlations for $Λ-\bar{Λ}$ pairs produced in high-energy collisions. By examining the opening-angle distribution in slices of $Δt$, constructing a pair-wise spin-lifetime correlator, and testing a simple lifetime-lifetime covariance, we search for deviations from independent exponential decay that align with known spin correlations. Observation of nonzero lifetime correlations would compel a reassessment of how entanglement manifests in decaying systems, revealing hitherto unexplored temporal coherence.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

System-size dependence of charged-particle suppression in ultrarelativistic nucleus-nucleus collisions

High-energy partons lose energy while propagating through the hot, strongly interacting medium produced in ultrarelativistic nucleus-nucleus collisions, leading to a suppression of particle production at high transverse momentum (p T ). The dependence of this energy loss on the size of the colliding nuclear system has yet to be firmly established experimentally. This Letter presents a systematic study of charged-particle suppression across four different nucleus-nucleus collision systems using nuclear modification factors (R AA ) measured by the CMS Collaboration at the CERN LHC. Previous CMS measurements of R AA in oxygen-oxygen, xenon-xenon, and lead-lead collisions are recast with identical p T intervals and are complemented by the first measurement of the charged-particle R AA in neon-neon collisions at $\sqrt{S_{NN}}$ = 5.36 Te V . The neon-neon data correspond to an integrated luminosity of 0.76 nb −1 . The R AA in all collision systems examined show similar qualitative trends as a function of p T , but have a magnitude which is ordered with the nucleon number A. The R AA feature a downward slope at low p T , a local minimum at around 5–7 Ge V , and an upward slope with increasing p T . The R AA are also compared in terms of A 1/3 , which is proportional to the nuclear radius. Models including only initial-state nuclear effects fail to reproduce the observed trends, whereas energy loss models reproduce the trends in the region p T > 9.6 Ge V .

CMS↗
DOE OSTI2026

Electromagnetic production of kaons on the nucleon

Studies of the electromagnetic production of strange quarks started in the 1950s as something of a curiosity that puzzled experimentalists and theorists alike. Eventually, a nascent understanding of these processes began to take shape through the first pioneering experiments dedicated to explore photo- and electroproduction that were carried out in the period from the 1950s to the 1980s. As the datasets increased, concomitant advances in theoretical models were realized. However, these initial studies also made clear that more precise data was essential to continue to move forward. A paradigm shift occurred in the 1990s with the development of second-generation facilities at ELSA, MAMI, SPring-8, and JLab. High-intensity, high duty-factor accelerators, coupled with novel detector systems and advances in computing and readout electronics, brought nuclear physics experiments forward by orders of magnitude in counting statistics compared to the first-generation efforts. This was an utter boon to strangeness physics investigations, and to date, more than 50 dedicated experiments in kaon photo- and electroproduction have been completed at facilities around the world, leading to a host of experimental observables that have enabled significant advances in the exploration of strongly interacting systems that decay via $s\bar{s}$ quark pair creation. These data have proven to be an essential complementary pathway to study the spectrum and structure of the excited states of the nucleon, and the search for missing and exotic baryon configurations. As well, investigations in these channels are requisite for exploring hypernuclear production as a probe of the $YN$ interaction and for studies of the electromagnetic form factors of strange mesons. This review was designed to provide the first-ever in-depth overview of both the experimental and theoretical progress in the field of the electromagnetic production of strangeness. This work looks back over 70 years of past developments, discusses ongoing work and near-term plans, and details future possibilities being considered for third-generation facilities. Extensive lists of the available datasets and theoretical models are provided, together with a comprehensive supporting bibliography of the field. Throughout this work, the primary impacts of these explorations are highlighted, along with connections to a wide range of related phenomenological applications. An important goal of this review is to provide a complete, (reasonably) self-contained guide into this field prepared at a level that is relevant for both new and seasoned scientists, whether experimentalists, phenomenologists, or theorists, to better understand what has been accomplished by so many dedicated folks-each building on what has come before-and to appreciate the exciting future potential for continued studies in this area.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗