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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 1,063 records · Page 59

Visible-Light-Enhanced Cobalt-Catalyzed Hydrogenation: Switchable Catalysis Enabled by Divergence between Thermal and Photochemical Pathways

The catalytic hydrogenation activity of the readily-prepared, coordinatively saturated cobalt(I) precatalyst, (R,R)-( iPr DuPhos)Co(CO) 2 H ((R,R)- iPr DuPhos = (+)-1,2-bis[(2R,5R)-2,5-diisopropylphospholano]benzene) is described. While efficient turnover was observed with a range of alkenes upon heating to 100 ºC, the catalytic performance of the cobalt catalyst was markedly enhanced upon irradiation with blue light at 35 °C. Here, this improved reactivity enabled hydrogenation of terminal, di- and trisubstituted alkenes, alkynes, and carbonyl compounds. A combination of deuterium labeling studies, hydrogenation of alkenes containing radical clocks and experiments probing relative rates support a hydrogen atom transfer pathway under thermal conditions that is enabled by a relatively weak cobalt–hydrogen bond of 56 kcal/mol. In contrast, data for the photocatalytic reactions support light-induced dissociation of a carbonyl ligand followed by a coordination-insertion sequence where the product is released by combination of a cobalt alkyl intermediate with the starting hy-dride, (R,R)-( iPr DuPhos)Co(CO) 2 H. These results demonstrate the versatility with catalysis with Earth-abundant metals as pathways involving open- versus closed-shell intermediates can be switched by the energy source.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Electrochemical CO2 Reduction over Metal-/Nitrogen-Doped Graphene Single-Atom Catalysts Modeled Using the Grand-Canonical Density Functional Theory

Renewably driven, electrochemical conversion of carbon dioxide into value-added products is expected to be a critical tool in global decarbonization. However, theoretical studies based on the computational hydrogen electrode largely ignore the nonlinear effects of the applied potential on the calculated results, leading to inaccurate predictions of catalytic behavior or mechanistic pathways. Here, we use grand canonical density functional theory (GC-DFT) to model electrochemical CO2 reduction (CO2R) over metal- and nitrogen-doped graphene catalysts (MNCs) and explicitly include the effects of the applied potential. We used GC-DFT to compute the CO2 to CO reaction intermediate energies at -0.3, -0.7, and -1.2 VSHE catalyzed by MNCs each doped with 1 of the 10 3d block metals coordinated by four pyridinic nitrogen atoms. Our results predict that Sc-, Ti-, Co-, Cu-, and Zn-N4Cs effectively catalyze CO2R at moderate to large reducing potentials (-0.7 to -1.2 VSHE). ZnN4C is a particularly promising electrocatalyst for CO2R to CO both at low and moderate applied potentials based on our thermodynamic analysis. Our findings also explain the observed pH independence of CO production over FeN4C and predict that the rate-determining step of CO2R over FeN4C is not *CO2- formation but rather *CO desorption. Additionally, the GC-DFT-computed density of states analysis illustrates how the electronic states of MNCs and adsorbates change non-uniformly with applied potential, resulting in a significantly increased *CO2- stability relative to other intermediates and demonstrating that the formation of the adsorbed *CO2- anion is critical to CO2R activation. This work demonstrates how GC-DFT paves the way for physically realistic and accurate theoretical simulations of reacting electrochemical systems.

CO2 reduction↗

Electronic and Electrochemical Control of Isostructural Ruthenium Hydricities and the Implications for Catalytic Overpotentials

Electronic tuning of metal hydrides enables precise control over potentials, mechanisms, selectivity, and rates of electrocatalytic reactions by regulating bond dissociation free energies such as the hydricity (Δ$G$ H- ° ) and $pK$ a of the catalyst. Here, we investigate a series of electronically tuned ruthenium hydrido complexes that are isostructural at the metal center: [Ru(4,4'-R 2 -bpy) 2 (CO)H] + (R = CF 3 , Cl, H, CH 3 , and CH 3 O; bpy = 2,2'-bipyridine) (denoted as (R)Ru-H+). A substantial 22 kcal mol -1 hydricity range is available across five complexes in three stable oxidation states: (R)Ru-H + , (R)Ru-H 0 , and (R)Ru-H - . Thermodynamic and mechanistic predictions of electrocatalytic proton reduction were tested experimentally by reducing protons from weak acids to H 2 . Two mechanisms are observed, depending on the acid strength and the catalyst hydricity. The rate constants for hydride transfer and protonation of the catalyst were, in some cases, extracted from the analysis of cyclic voltammetry data. A key finding is a 400 mV decrease in the catalytic overpotential for H 2 production by using a doubly reduced electron-poor metal hydride instead of a singly reduced electron-rich metal hydride. In conclusion, the former also exhibits a higher rate constant for hydride transfer, representing a strategy to disconnect rate and free energy relationships.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Self-Powered Circularly Polarized Light Detection Enabled by Chiral Two-Dimensional Perovskites with Mixed Chiral–Achiral Organic Cations

Direct detection of circularly polarized light (CPL) holds great promise for the development of various optical technologies. Chiral 2D organic–inorganic halide perovskites make it possible to fabricate CPL-sensitive photodetectors. However, selectively detecting left-handed circularly polarized (LCP) and right-handed circularly polarized (RCP) light remains a significant challenge. Herein, we demonstrate a greatly enhanced distinguishability of photodiode-type CPL photodetectors based on chiral 2D perovskites with mixed chiral aryl (R)-(+),(S)-(–)-α-methylbenzylammonium (R,S-MBA) and achiral alkyl n-butylammonium (nBA) cations. The (R,S-MBA 0.5 nBA 0.5 ) 2 PbI 4 perovskites exhibit a 10-fold increase in circular dichroism signals compared to (R,S-MBA) 2 PbI 4 perovskites. Here, the CPL photodetectors based on the mixed-cation perovskites exhibit self-powered capabilities with a specific detectivity of 2.45 × 10 12 Jones at a o V bias. Notably, these devices show high distinguishability (gres) factors of –0.58 and +0.54 based on (R,S-MBA 0.5 nBA 0.5 ) 2 PbI 4 perovskites, respectively, surpassing the performance of (R-MBA) 2 PbI 4 -based devices by over 3-fold and setting a record for CPL detectors based on chiral 2D n = 1 perovskites.

36 MATERIALS SCIENCE↗

Temporal changes in global soil respiration since 1987

As the second-largest terrestrial carbon (C) flux, soil respiration (R S ) has been stimulated by climate warming. However, the magnitude and dynamics of such stimulations of soil respiration are highly uncertain at the global scale, undermining our confidence in future climate projections. Here, we present an analysis of global R S observations from 1987–2016. R S increased (P < 0.001) at a rate of 27.66 g C m -2 yr -2 (equivalent to 0.161 Pg C yr -2 ) in 1987–1999 globally but became unchanged in 2000–2016, which were related to complex temporal variations of temperature anomalies and soil C stocks. However, global heterotrophic respiration (R h ) derived from microbial decomposition of soil C increased in 1987–2016 (P < 0.001), suggesting accumulated soil C losses. Given the warmest years on records after 2015, our modeling analysis shows a possible resuscitation of global R S rise. This study of naturally occurring shifts in R S over recent decades has provided invaluable insights for designing more effective policies addressing future climate challenges.

54 ENVIRONMENTAL SCIENCES↗

Determinants of synapse diversity revealed by super-resolution quantal transmission and active zone imaging

Neural circuit function depends on the pattern of synaptic connections between neurons and the strength of those connections. Synaptic strength is determined by both postsynaptic sensitivity to neurotransmitter and the presynaptic probability of action potential evoked transmitter release (P r ). Whereas morphology and neurotransmitter receptor number indicate postsynaptic sensitivity, presynaptic indicators and the mechanism that sets P r remain to be defined. To address this, we developed QuaSOR, a super-resolution method for determining P r from quantal synaptic transmission imaging at hundreds of glutamatergic synapses at a time. We mapped the P r onto super-resolution 3D molecular reconstructions of the presynaptic active zones (AZs) of the same synapses at the Drosophila larval neuromuscular junction (NMJ). We find that P r varies greatly between synapses made by a single axon, quantify the contribution of key AZ proteins to P r diversity and find that one of these, Complexin, suppresses spontaneous and evoked transmission differentially, thereby generating a spatial and quantitative mismatch between release modes. Transmission is thus regulated by the balance and nanoscale distribution of release-enhancing and suppressing presynaptic proteins to generate high signal-to-noise evoked transmission.

59 BASIC BIOLOGICAL SCIENCES↗

Structural basis for autoinhibition by the dephosphorylated regulatory domain of Ycf1

Yeast Cadmium Factor 1 (Ycf1) sequesters glutathione and glutathione-heavy metal conjugates into yeast vacuoles as a cellular detoxification mechanism. Ycf1 belongs to the C subfamily of ATP Binding Cassette (ABC) transporters characterized by long flexible linkers, notably the regulatory domain (R-domain). R-domain phosphorylation is necessary for activity, whereas dephosphorylation induces autoinhibition through an undefined mechanism. Because of its transient and dynamic nature, no structure of the dephosphorylated Ycf1 exists, limiting understanding of this R-domain regulation. Here, we capture the dephosphorylated Ycf1 using cryo-EM and show that the unphosphorylated R-domain indeed forms an ordered structure with an unexpected hairpin topology bound within the Ycf1 substrate cavity. This architecture and binding mode resemble that of a viral peptide inhibitor of an ABC transporter and the secreted bacterial WXG peptide toxins. We further reveal the subset of phosphorylation sites within the hairpin turn that drive the reorganization of the R-domain conformation, suggesting a mechanism for Ycf1 activation by phosphorylation-dependent release of R-domain mediated autoinhibition.

59 BASIC BIOLOGICAL SCIENCES↗

Green synthesis of reduced Ti 3 C 2 T x MXene nanosheets with enhanced conductivity, oxidation stability, and SERS activity

Transition metal carbides (MXenes) are an emerging family of highly conductive two-dimensional materials with additional functional properties introduced by surface terminations. Further modification of the surface terminations makes MXenes even more appealing for practical applications. Herein, we report a facile and environmentally benign synthesis of reduced Ti 3 C 2 T x MXene (r-Ti 3 C 2 T x ) via a simple treatment with L-ascorbic acid at room temperature. r-Ti 3 C 2 T x shows a six-fold increase in electrical conductivity, from 471 ± 49 for regular Ti 3 C 2 T x to 2819 ± 306 S m -1 for the reduced version. Additionally, we show an enhanced oxidation stability of r-Ti 3 C 2 T x as compared to regular Ti 3 C 2 T x . An examination of the surface-enhanced Raman scattering (SERS) activity reveals that the SERS enhancement factor of r-Ti 3 C 2 T x is an order of magnitude higher than that of regular Ti 3 C 2 T x . The improved SERS activity of r-Ti 3 C 2 T x is attributed to the charge transfer interaction between the MXene surface and probe molecules, re-enforced by an increased electronic density of states (DOS) at the Fermi level of r-Ti 3 C 2 T x . The findings of this study suggest that reduced MXene could be a superior choice over regular MXene, especially for the applications that employ high electronic conductivity, such as electrode materials for batteries and supercapacitors, photodetectors, and SERS-based sensors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Resonant two-photon photoelectron imaging and adiabatic detachment processes from bound vibrational levels of dipole-bound states

Anions cannot have Rydberg states, but anions with polar neutral cores can support highly diffuse dipole-bound states (DBSs) as a class of interesting electronically excited states below the electron detachment threshold. The binding energies of DBSs are extremely small, ranging from a few to few hundred wavenumbers and generally cannot support bound vibrational levels below the detachment threshold. Thus, vibrational excitations in the DBS are usually above the electron detachment threshold and they have been used to conduct resonant photoelectron spectroscopy, which is dominated by state-specific autodetachment. Here we report an investigation of a cryogenically-cooled complex anion, the enantiopure (R)-(–)-1-(9-anthryl)-2,2,2-trifluoroethanolate (R-TFAE–). The neutral R-TFAE radical is relatively complex and highly polar with a non-planar structure (C 1 symmetry). Photodetachment spectroscopy reveals a DBS 209 cm–1 below the detachment threshold of R-TFAE– and seven bound and eight above-threshold vibrational levels of the DBS. Resonant two-photon detachment (R2PD) via the bound vibrational levels of the DBS exhibits strictly adiabatic photodetachment behaviors by the second photon, in which the vibrational energies in the DBS are carried to the neutral final states, because of the parallel potential energy surfaces of the DBS and the corresponding neutral ground electronic state. Relaxation processes from the bound DBS levels to the ground and low-lying electronically excited states of R-TFAE– are also observed in the R2PD photoelectron spectra. Finally, the combination of photodetachment and resonant photoelectron spectroscopy yields frequencies for eight vibrational modes of the R-TFAE radical.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High performance, electroforming-free, thin film memristors using ionic Na 0.5 Bi 0.5 TiO 3

Here, in ionically conducting Na 0.5 Bi 0.5 TiO 3 (NBT), we explore the link between growth parameters, stoichiometry and resistive switching behavior and show NBT to be a highly tunable system. We show that the combination of oxygen ionic vacancies and low-level electronic conduction is important for controlling Schottky barrier interfacial switching. We achieve a large ON/OFF ratio for high resistance/low resistance ( R HRS / R LRS ), enabled by an almost constant R HRS of ~10 9 Ω, and composition-tunable R LRS value modulated by growth temperature. R HRS / R LRS ratios of up to 10 4 and pronounced resistive switching at low voltages (SET voltage of <1.2 V without high-voltage electroforming), strong endurance (no change in resistance states after several 10 3 cycles), uniformity, stable switching and fast switching speed are achieved. Of particular interest is that the best performance is achieved at the lowest growth temperature studied (600 °C), which is opposite to the case of most other perovskite oxides for memristors, where higher growth temperatures are required for optimum performance. This is understood based on the oxygen vacancy control of interfacial switching in NBT, whereas a range of other mechanisms (including filamentary switching) occur in other perovskites. The study of NBT has enabled us to determine key parameters for achieving high performance memristors.

36 MATERIALS SCIENCE↗

Template Assisted Lithium Superoxide Growth for Lithium-Oxygen Batteries

Developing batteries with energy densities comparable to internal combustion technology is essential for a worldwide transition to electrified transportation. Li-O2 batteries are seen as the ‘holy grail’ of battery technologies since they have the highest theoretical energy density of all battery technologies. Current lithium-oxygen (Li-O2) batteries suffer from large charge overpotentials related to electronic resistivity of the insulating lithium peroxide (Li2O2) discharge product. One potential solution is the formation and stabilization of a lithium superoxide (LiO2) discharge intermediate that exhibits good electronic conductivity. However, LiO2 is reported to be unstable at ambient temperature despite its favorable formation energy at -1.0 eV/atom. In this paper, based on our recent work on the development of cathode materials for aprotic lithium oxygen batteries including two intermetallic compounds, LiIr3 and LiIr, that are found to form good template interfaces with LiO2, a simple goodness of fit R factor to gauge how well a template surface structure can support LiO2 growth is developed. The R factor is a quantitative measurement to calculate the geometric difference in the unit cells of specific Miller Index 2D planes of the template surface and LiO2. Using this as a guide, the R factors for LiIr3, LiIr, and La2NiO4+, are found to be good. This guide is attested by simple extension to other noble metal intermetallics with electrochemical cycling data including LiRh3, LiRh, and Li2Pd. Finally, the template concept is extended to main group elements and the R factors for LiO2 (111) and Li2Ca suggest that Li2Ca is a possible candidate for the template assisted LiO2 growth strategy.

Intermetallics↗

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

The strongly constrained and appropriately normed (SCAN) meta-GGA exchange–correlation functional is constructed as a chemical environment-determined interpolation between two separate energy densities: one describes single-orbital electron densities accurately and another describes slowly varying densities accurately. To conserve constraints known for the exact exchange–correlation functional, the derivatives of this interpolation vanish in the slowly varying limit. While theoretically convenient, this choice introduces numerical challenges that degrade the functional’s efficiency. We have recently reported a modification to the SCAN meta-GGA, termed restored-regularized-SCAN (r 2 SCAN) , that introduces two regularizations into SCAN, which improve its numerical performance at the expense of not recovering the fourth order term of the slowly varying density gradient expansion for exchange. Here, we show the derivation of a progression of density functional approximations [regularized SCAN (rSCAN), r++SCAN, r 2 SCAN, and r 4 SCAN] with increasing adherence to exact conditions while maintaining a smooth interpolation. The greater smoothness of r 2 SCAN seems to lead to better general accuracy than the additional exact constraint of SCAN or r 4 SCAN does.

, correlation energy↗

Multi-timescale operations of nuclear-renewable hybrid energy systems for reserve and thermal product provision

In this paper, an optimal operation strategy of a nuclear-renewable hybrid energy system (N-R HES), in conjunction with a district heating network, is developed within a comprehensive multi-timescale electricity market framework. The grid-connected N-R HES is simulated to explore the capabilities and benefits of N-R HES of providing energy products, different reserve products, and thermal products. An N-R HES optimization and control strategy is formulated to exploit the benefits from the hybrid energy system in terms of both energy and ancillary services. A case study is performed on the customized NREL-118 bus test system with high renewable penetrations, based on a multi-timescale (i.e., three-cycle) production cost model. Both day-ahead and real-time market clearing prices are determined from the market model simulation. In conclusion, the results show that the N-R HES can contribute to the reserve requirements and also meet the thermal load, thereby increasing the economic efficiency of N-R HES (with increased revenue ranging from 1.55% to 35.25% at certain cases) compared to the baseline case where reserve and thermal power exports are not optimized.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A novel closed-form inversion of the convection–diffusion equation for rapid convection, diffusion, and source profile estimation

To simplify and routinize particle transport analysis in fusion devices, a novel closed form linear inversion of the 1-D convection diffusion equation to estimate diffusion and convection profiles D(r ⃗ ), v(r ⃗ ) and source distribution s(r ⃗ ), of a single species from measured data is derived and demonstrated on synthetic data. Profile estimates of D(r ⃗ ), v(r ⃗ ), s(r ⃗ ) and their uncertainties are given as a matrix expression constructed directly from the incoming density data of the transported species in space and time, as well as physics assumptions such as particle conservation and experimental geometry. The derived matrix expression can be applied to a pumped or non-pumped recycling species, or a non-recycling species that is effectively “pumped” by plasma-facing surfaces.

Hinson, Edward [ORNL] (ORCID:000000019713140X)↗

A majority of Rhodobacter sphaeroides promoters lack a crucial RNA polymerase recognition feature, enabling coordinated transcription activation

Using an in vitro transcription system with purified RNA polymerase (RNAP) to investigate rRNA synthesis in the photoheterotrophic α-proteobacterium Rhodobacter sphaeroides, we identified a surprising feature of promoters recognized by the major holoenzyme. Transcription from R. sphaeroides rRNA promoters was unexpectedly weak, correlating with absence of 7T, the very highly conserved thymine found at the last position in –10 elements of promoters in most bacterial species. Thymine substitutions for adenine at position –7 in the three rRNA promoters strongly increased intrinsic promoter activity, indicating that R. sphaeroides RNAP can utilize –7T when present. rRNA promoters were activated by purified R. sphaeroides CarD, a transcription factor found in many bacterial species but not in β- and γ-proteobacteria. Overall, CarD increased the activity of 15 of 16 native R. sphaeroides promoters tested in vitro that lacked –7T, whereas it had no effect on three of the four native promoters that contained –7T. Genome-wide bioinformatic analysis of promoters from R. sphaeroides and two other α-proteobacterial species indicated that 30 to 43% contained –7T, whereas 90 to 99% of promoters from non–α-proteobacteria contained –7T. Thus, promoters lacking –7T appear to be widespread in α-proteobacteria and may have evolved away from consensus to enable their coordinated regulation by transcription factors like CarD. We observed a strong reduction in R. sphaeroides CarD levels when cells enter stationary phase, suggesting that reduced activation by CarD may contribute to inhibition of rRNA transcription when cells enter stationary phase, the stage of growth when bacterial ribosome synthesis declines.

59 BASIC BIOLOGICAL SCIENCES↗

High redshift LBGs from deep broadband imaging for future spectroscopic surveys

Lyman break galaxies (LBGs) are promising probes for clustering measurements at high redshift, z > 2, a region only covered so far by Lyman-α forest measurements. Here, in this paper, we investigate the feasibility of selecting LBGs by exploiting the existence of a strong deficit of flux shortward of the Lyman limit, due to various absorption processes along the line of sight. The target selection relies on deep imaging data from the HSC and CLAUDS surveys in the g, r, z and u bands, respectively, with median depths reaching 27 AB in all bands. The selections were validated by several dedicated spectroscopic observation campaigns with DESI. Visual inspection of spectra has enabled us to develop an automated spectroscopic typing and redshift estimation algorithm specific to LBGs. Based on these data and tools, we assess the efficiency and purity of target selections optimised for different purposes. Selections providing a wide redshift coverage retain 57% of the observed targets after spectroscopic confirmation with DESI, and provide an efficiency for LBGs of 83 ± 3%, for a purity of the selected LBG sample of 90 ± 2%. This would deliver a confirmed LBG density of ~ 620 deg$^{-2}$ in the range 2.3 < z < 3.5 for a r-band limiting magnitude r < 24.2. Selections optimised for high redshift efficiency retain 73% of the observed targets after spectroscopic confirmation, with 89 ± 4% efficiency for 97 ± 2% purity. This would provide a confirmed LBG density of ~ 470 deg$^{-2}$ in the range 2.8 < z < 3.5 for a r-band limiting magnitude r < 24.5.A preliminary study of the LBG sample 3d-clustering properties is also presented and used to estimate the LBG linear bias. A value of b$_{LBG}$ = 3.3 ± 0.2 (stat.) is obtained for a mean redshift of 2.9 and a limiting magnitude in r of 24.2, in agreement with results reported in the literature.

79 ASTRONOMY AND ASTROPHYSICS↗

Modeling and analysis of the tritium fuel cycle for ARC- and STEP-class D-T fusion power plants

Abstract The limited tritium resources available for the first fusion power plants (FPPs) make fuel self-sufficiency and tritium inventory minimization leading issues in FPP design. This work builds on the model proposed by Abdou et al (2020 Nucl. Fusion 61 013001), which analyzed the fuel cycle (FC) of a DEMOnstration nuclear FPP-class FPP with a time-dependent system-level model. Here, we use a modified version of their model to analyze the FC of an Affordable, Robust, Compact (ARC)-class tokamak and two versions of a Spherical Tokamak for Energy Production (STEP)-class tokamak. The ARC-class tokamak breeds tritium in a 2LiF + BeF 2 liquid immersion blanket, while the STEP-class tokamak breeds tritium utilizing either a liquid-lithium blanket design or an encapsulated breeding blanket. A time-dependent system-level model is developed in Matlab Simulink ® to simulate the evolution of tritium flows and tritium inventories in the FC. The main goals of this work are to assess tritium self-sufficiency of the ARC- and STEP-class designs and to determine quantitative design requirements that can be used to analyze the adequacy of a proposed FC system. These design requirements are aimed at achieving a low tritium inventory doubling time ( t d ) and a low start-up inventory ( I s t a r t u p ) while keeping the required tritium breeding ratio (TBR r ) as low as possible. We also consider how improvements in FC technology and POs affect TBR r and I s t a r t u p . The model results show that TBR r for ARC- and STEP-class FPPs should be achievable if the tritium burn efficiency (TBE) reaches 0.5%–1% (TBR r < 1.2). This assumes significant, but attainable, improvements over current abilities. However, the model results indicate that an FPP must achieve ambitious performance targets, including FPP availability > 70%, tritium processing time < 4 h, and the implementation of direct internal recycling (DIR). If future research yields major improvements to achievable TBE, it may be possible to achieve tritium self-sufficiency while operating at lower availability and without implementing DIR.

Physics↗