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DOE OSTI2019

Atomic-scale Mechanisms of Enhanced Electrochemical Properties of Mo-doped Co-free Layered Oxide Cathodes for Lithium-Ion Batteries

Cobalt-free layered oxides with high specific capacity and low cost have emerged as promising candidates for next-generation cathodes for lithium-ion batteries. However, implementation of these materials has been hindered by their low rate capability, structural instability, and rapid capacity decay during cycling. Recent studies have shown that introducing cation dopants into layered oxides can strongly improve their electrochemical properties, but the underlying mechanisms remain elusive due to a lack of information at the atomic scale. In this work, we use a combination of atomic-resolution scanning transmission electron microscopy and first principle calculations to reveal the microscopic origin of enhanced electrochemical properties in LiNi0.5Mn0.5O2 doped with ~1 at % Mo. These results indicate that the Mo dopant hinders Li+/Ni2+ cation mixing and suppresses detrimental phase transformations near the particle surface and at grain boundaries, which enhances the cathode’s reversible capacity and cycling stability. Overall, This work provides important insights on how cation doping affects the structure and electrochemical properties of layered oxide cathodes.

Li, Linze↗

DOE OSTI2017

Sub-4 nm PtZn Intermetallic Nanoparticles for Enhanced Mass and Specific Activities in Catalytic Electrooxidation Reaction

Atomically ordered intermetallic nanoparticles (iNPs) have sparked considerable interest in fuel cell applications by virtue of their exceptional electronic and structural properties. However, the synthesis of small iNPs in a controllable manner remains a formidable challenge because of the high temperature generally required in the formation of intermetallic phases. Here we report a general method for the synthesis of PtZn. iNPs (3.2 +/- 0.4 nm) on multiwalled carbon nanotubes (MWNT) via a facile and capping agent free strategy using a sacrificial mesoporous silica (mSiO(2)) shell. The as-prepared PtZn iNPs exhibited ca. 10 times higher mass activity in both acidic and basic solution toward the methanol oxidation reaction (MOR) compared to larger PtZn iNPs synthesized on MWNT without the mSiO2 shell. Density functional theory (DFT) calculations predict that PtZn systems go through a "non-CO" pathway for MOR because of the stabilization of the OH* intermediate by Zn atoms, while a pure Pt system forms highly stable COH* and CO* intermediates, leading to catalyst deactivation. Experimental studies on the origin of the backward oxidation peak of MOR coincide well with DFT predictions. Moreover, the calculations demonstrate that MOR on smaller PtZn iNPs is energetically more favorable than larger iNPs, due to their high density of corner sites and lower-lying energetic pathway. Therefore, smaller PtZn iNPs not only increase the number but also enhance the activity of the active sites in MOR compared with larger ones. This work opens a new avenue for the synthesis of small iNPs with more undercoordinated and enhanced active sites for fuel cell applications.

Qi, Zhiyuan↗

DOE OSTI2020

Performance enhancement and degradation mechanism identification of a single-atom Co–N–C catalyst for proton exchange membrane fuel cells

Development of platinum group metal (PGM)-free catalysts for oxygen reduction reaction (ORR) has been a strategic research topic for proton exchange membrane (PEM) fuel cells. Present state-of-art PGM-free ORR catalysts are Fe, N co-doped carbon (Fe-N-C) catalysts, which unfortunately exhibit instability concerns. Herein, we report a stable atomically dispersed Co, N co-doped carbon (Co-N-C) catalyst with high Co content of 1.0 at% and the active site, i.e., the coordination of Co, is CoN2+2 in nature. The Co-N-C catalyst demonstrated high ORR activity comparable to, and high stability over 3 times better than, that of the Fe-N-C catalyst. It also achieved a high activity of 22 mA cm2 at 0.9 ViR-free and a power density of 0.61 W cm-2 under 1.0 bar H2/O2. Further, we identify two main degradation mechanisms of the PGM-free catalysts: catalyst oxidation by H2O2/radicals and demetalation. The improved stability of Co-N-C relative to Fe-N-C is attributed to less Fenton-reactive nature of Co and significantly enhanced resistance to demetalation of Co-N-C.

Xie, Xiaohong↗

DOE OSTI2016

Three-dimensional ruthenium-doped TiO 2 sea urchins for enhanced visible-light-responsive H 2 production

Here, three-dimensional (3D) monodispersed sea urchin-like Ru-doped rutile TiO 2 hierarchical architectures composed of radially aligned, densely-packed TiO 2 nanorods have been successfully synthesized via an acid-hydrothermal method at low temperature without the assistance of any structure-directing agent and post annealing treatment. The addition of a minuscule concentration of ruthenium dopants remarkably catalyzes the formation of the 3D urchin structure and drives the enhanced photocatalytic H 2 production under visible light irradiation, not possible on undoped and bulk rutile TiO 2 . Increasing ruthenium doping dosage not only increases the surface area up to 166 m 2 g –1 but also induces enhanced photoresponse in the regime of visible and near infrared light. The doping introduces defect impurity levels, i.e. oxygen vacancy and under-coordinated Ti 3+ , significantly below the conduction band of TiO 2 , and ruthenium species act as electron donors/acceptors that accelerate the photogenerated hole and electron transfer and efficiently suppress the rapid charge recombination, therefore improving the visible-light-driven activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Thermoelectric power factor enhancement with gate-all-around silicon nanowires

The thermoelectric properties of gate-all-around silicon nanowires (Si NWs) are calculated to determine the potential for significant power factor enhancement. The Boltzmann transport equation and relaxation time approximation are employed to develop an electron transport model used to determine the field-effect mobility, electrical conductivity, Seebeck coefficient, and power factor for Si NWs with cross-sectional areas between 4 nm × 4 nm and 12 nm × 12 nm and a range of gate biases. Electrical conductivity for the gated Si NWs was much higher than that of doped Si due to the lack of ionized impurities and correspondingly greater carrier mobility. A significant increase in electrical conductivity with decreasing Si NW cross-sectional area was also observed due to a large increase in the average carrier density. For all Si NWs, the Seebeck coefficient was lower than that of doped bulk Si due to the different energy dependence between ionized impurity and phonon-mediated scattering processes. This decrease was also confirmed with Seebeck coefficient measurements of multigated Si NWs and n-type Si thin-films. Quantum confinement was also found to increase the Seebeck coefficient for <8 nm × 8 nm Si NWs and also at high charge densities. A maximum power factor of 6.8 × 10{sup −3} W m{sup −1} K{sup −2} was calculated for the 6 nm × 6 nm Si NWs with typical Si/SiO{sub 2} interface roughness, which is 2–3 × those obtained experimentally for bulk Si. The power factor was also found to greatly depend on surface roughness, with a root-mean-square roughness of <0.8 nm necessary for power factor enhancement. An increase in ZT may also be possible if a low thermal conductivity can be obtained with minimal surface roughness.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures

Power conversion efficiency of gallium arsenide (GaAs) nanowire (NW) solar cells is severely limited by enhanced charge recombination (CR) at sidewall surfaces, but its atomistic mechanisms are not well understood. In addition, GaAs NWs usually contain a high density of twin defects that form a twin superlattice, but its effects on CR dynamics are largely unknown. Here, quantum molecular dynamics (QMD) simulations reveal the existence of an intrinsic type-II heterostructure at the (110) GaAs surface. Nonadiabatic quantum molecular dynamics (NAQMD) simulations show that the resulting staggered band alignment causes a photoexcited electron in the bulk to rapidly transfer to the surface. We have found orders-of-magnitude enhancement of the CR rate at the surface compared with the bulk value. Furthermore, QMD and NAQMD simulations show unique surface electronic states at alternating (111)A and (111)B sidewall surfaces of a twinned [111]-oriented GaAs NW, which act as effective CR centers. The calculated large surface recombination velocity quantitatively explains recent experimental observations and provides microscopic understanding of the underlying CR processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2015

Enhanced third harmonic generation from the epsilon-near-zero modes of ultrathin films

We experimentally demonstrate efficient third harmonic generation from an indium tin oxide nanofilm (λ/42 thick) on a glass substrate for a pump wavelength of 1.4 μm. A conversion efficiency of 3.3 × 10{sup −6} is achieved by exploiting the field enhancement properties of the epsilon-near-zero mode with an enhancement factor of 200. This nanoscale frequency conversion method is applicable to other plasmonic materials and reststrahlen materials in proximity of the longitudinal optical phonon frequencies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Intrinsic space charge layers and field enhancement in ferroelectric nanojunctions

Conducting characteristics of topological defects in ferroelectric materials, such as charged domain walls, engendered a broad interest on their scientific merit and the possibility of novel applications utilizing domain engineering. At the same time, the problem of electron transport in ferroelectrics still remains full of unanswered questions and becomes yet more relevant over the growing interest in ferroelectric semiconductors and new improper ferroelectric materials. We have employed self-consistent phase-field modeling to investigate the physical properties of a local metal-ferroelectric (Pb(Zr{sub 0.2}Ti{sub 0.8})O{sub 3}) junction in applied electric field. We revealed an up to 10-fold local enhancement of electric field realized by large polarization gradient and over-polarization effects due to inherent non-linear dielectric properties of Pb(Zr{sub 0.2}Ti{sub 0.8})O{sub 3}. The effect is independent of bias polarity and maintains its strength prior, during and after ferroelectric switching. The observed field enhancement can be considered on similar grounds as increased doping level, giving rise to reduced switching bias and threshold voltages for charge injection, electrochemical and photoelectrochemical processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Origins of enhanced thermoelectric power factor in topologically insulating Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} thin films

In this research, we report the enhanced thermoelectric power factor in topologically insulating thin films of Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} with a thickness of 6–200 nm. Measurements of scanning tunneling spectroscopy and electronic transport show that the Fermi level lies close to the valence band edge, and that the topological surface state (TSS) is electron dominated. We find that the Seebeck coefficient of the 6 nm and 15 nm thick films is dominated by the valence band, while the TSS chiefly contributes to the electrical conductivity. In contrast, the electronic transport of the reference 200 nm thick film behaves similar to bulk thermoelectric materials with low carrier concentration, implying the effect of the TSS on the electronic transport is merely prominent in the thin region. The conductivity of the 6 nm and 15 nm thick film is obviously higher than that in the 200 nm thick film owing to the highly mobile TSS conduction channel. As a consequence of the enhanced electrical conductivity and the suppressed bipolar effect in transport properties for the 6 nm thick film, an impressive power factor of about 2.0 mW m{sup −1} K{sup −2} is achieved at room temperature for this film. Further investigations of the electronic transport properties of TSS and interactions between TSS and the bulk band might result in a further improved thermoelectric power factor in topologically insulating Bi{sub 0.64}Sb{sub 1.36}Te{sub 3} thin films.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2018

Enhancement of Optical Emission and Ion Currents in a Laser Produced Silicon Plasma by Femtosecond Laser-Induced Periodic Surface Structuring

Laser-induced periodic surface structuring is a powerful technique for modifying the surface properties of solids. Using ultrashort pulses from a Ti:Sapphire laser (800 nm, 100 fs) we have fabricated nanoscale order laser-induced periodic surface structures (LIPSS) on a silicon (100) surface. The LIPSS patterns are found to be strongly dependent on the laser pulse energy, state of polarization, number of shots delivered on the target, and the ambient pressure. The role of laser wavelength is studied by using the second harmonic output (400 nm) also for fabrication. Large area (5x4 mm2) surface structuring has been carried out at atmospheric pressure after optimizing the laser parameters at 800 nm. The patterned silicon surface shows a substantial reduction in the reflection of incident light over a wide range of wavelengths, in comparison to plain silicon. Moreover, when used for laser induced breakdown spectroscopy (LIBS) experiments, enhanced optical emission and ion current have been observed from the patterned surface. This indicates that coupling of laser energy to the surface is enhanced in the case of patterned silicon. While spectral lines emitted by doubly ionized silicon have been observed from the patterned surface, the plain surface gives lines from singly ionized silicon only. A discernible enhancement has been measured in both optical (50-90%) and electrical (34%) signals from the plasma generated on the patterned surface. These results confirm that LIPSS is a versatile method for enhancing the coupling of laser energy on to irradiated solid surfaces.

ion currents, optical emission, laser produced sil↗

DOE OSTI2017

Observation of ionization enhancement in two-color circularly polarized laser fields

When atoms are irradiated by two-color circularly polarized laser fields the resulting strong-field processes are dramatically different than when the same atoms are irradiated by a single-color ultrafast laser. For example, electrons can be driven in complex two-dimensional trajectories before rescattering or circularly polarized high harmonics can be generated, which was once thought impossible. Here, we show that two-color circularly polarized lasers also enable control over the ionization process itself and make a surprising finding: the ionization rate can be enhanced by up to 700% simply by switching the relative helicity of the two-color circularly polarized laser field. This enhancement is experimentally observed in helium, argon, and krypton over a wide range of intensity ratios of the two-color field. Here, we use a combination of advanced quantum and fully classical calculations to explain this ionization enhancement as resulting in part due to the increased density of excited states available for resonance-enhanced ionization in counter-rotating fields compared with co-rotating fields. In the future, this effect could be used to probe the excited state manifold of complex molecules.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

High-Fidelity Single-Shot Readout for a Spin Qubit via an Enhanced Latching Mechanism

The readout of semiconductor spin qubits based on spin blockade is fast but suffers from a small charge signal. Previous work suggested large benefits from additional charge mapping processes; however, uncertainties remain about the underlying mechanisms and achievable fidelity. In this work, we study the single-shot fidelity and limiting mechanisms for two variations of an enhanced latching readout. We achieve average single-shot readout fidelities greater than 99.3% and 99.86% for the conventional and enhanced readout, respectively, the latter being the highest to date for spin blockade. The signal amplitude is enhanced to a full one-electron signal while preserving the readout speed. Furthermore, layout constraints are relaxed because the charge sensor signal is no longer dependent on being aligned with the conventional (2,0)–(1,1) charge dipole. Silicon donor-quantum-dot qubits are used for this study, for which the dipole insensitivity substantially relaxes donor placement requirements. One of the readout variations also benefits from a parametric lifetime enhancement by replacing the spin-relaxation process with a charge-metastable one. This provides opportunities to further increase the fidelity. The relaxation mechanisms in the different regimes are investigated. This work demonstrates a readout that is fast, has a one-electron signal, and results in higher fidelity. As a result, it further predicts that going beyond 99.9% fidelity in a few microseconds of measurement time is within reach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Optimizing Traffic Signal Control to Enhance Transportation Efficiency and Maximize Pedestrian Benefits in the Road Network

Increasing urban mobility requirements demand efficient transportation system strategies for both vehicular and pedestrian movement. This study enhances the Decentralized Graph-based Multi-Agent Reinforcement Learning (DGMARL) approach, originally tailored for vehicular traffic signal timing, to incorporate pedestrian traffic dynamics. The improved algorithm considers crucial metrics such as Eco_PI, assesses vehicle fuel consumption by factoring in stops and delays, and addresses pedestrian waiting time, crucial for system efficiency while acknowledging driver waiting time impact. Utilizing Digital Twin simulation along the MLK Smart Corridor in Chattanooga, Tennessee, the algorithm's performance is compared for various pedestrian control scenarios. To evaluate the effectiveness of DGMARL, this study compared DGMARL-enabled signal management with automated pedestrian traffic detection and an actuated signal management system (real-word baseline) with pedestrian recall, which predetermingly enforces a pedestrian phase every cycle. Findings indicate substantial improvements with DGMARL, showing a 28.29% enhancement in vehicle Eco_PI, a 60.55 % reduction in pedestrian waiting time, and a 55.74% decrease in driver stop delay, on average, compared to the baseline actuated signal timing plan.

Kumarasamy, Vijayalakshmi K [The University of Ten↗

DOE OSTI2023

Outage Forecast-Based Preventative Scheduling Model for Distribution System Resilience Enhancement

Distribution system resilience enhancement is an important topic to ensure customers have access to power supply during extreme events. In fact, certain weather-related extreme events can be predicted ahead of time. Therefore, it is important to investigate how to predict grid outages using extreme weather forecasts, and how outage predictions can be incorporated into distribution system resilience enhancement. In this paper, a preventative scheduling model for distribution systems is proposed. The model targets at allocating resources, especially mobile responsive resources such as mobile backup generators and mobile energy storage systems, to prepare for an extreme event in the day-ahead context. To achieve efficient resource allocation and scheduling, a machine learning-based outage prediction module is developed to predict vulnerable or risky segments of the distribution system based on historical operating records and extreme weather event forecast. By integrating the outage prediction results into the scheduling model, optimal resource allocation can be derived to help distribution systems prepare for an upcoming event and improve resilience performance. A real distribution feeder in North Carolina, U.S. is used in the case study to validate the proposed approach.

distributed energy resources↗

DOE OSTI2026

Data for Sugar Accumulation Enhancement in Sorghum Stem is Associated with Reduced Reproductive Sink Strength and Increased Phloem Unloading Activity

Sweet sorghum has emerged as a promising source of bioenergy mainly due to its high biomass and high soluble sugar yield in stems. Studies have shown that loss-of-function Dry locus alleles have been selected during sweet sorghum domestication, and decapitation can further boost sugar accumulation in sweet sorghum, indicating that the potential for improving sugar yields is yet to be fully realized. To maximize sugar accumulation, it is essential to gain a better understanding of the mechanism underlying the massive accumulation of soluble sugars in sweet sorghum stems in addition to the Dry locus. We performed a transcriptomic analysis upon decapitation of near-isogenic lines for mutant (d, juicy stems, and green leaf midrib) and functional (D, dry stems and white leaf midrib) alleles at the Dry locus. Our analysis revealed that decapitation suppressed photosynthesis in leaves, but accelerated starch metabolic processes in stems. SbbHLH093 negatively correlates with sugar levels supported by genotypes (DD vs. dd), treatments (control vs. decapitation), and developmental stages post anthesis (3d vs.10d). D locus gene SbNAC074A and other programmed cell death-related genes were down regulated by decapitation, while sugar transporter-encoding gene SbSWEET1A was induced. Both SbSWEET1A and Invertase 5 were detected in phloem companion cells by RNA in situ assay. Loss of the SbbHLH093 homolog, AtbHLH093, in Arabidopsis led to a sugar accumulation increase. This study provides new insights into sugar accumulation enhancement in bioenergy crops, which can be potentially achieved by reducing reproductive sink strength and enhancing phloem unloading.

Transcriptomics↗

DOE OSTI2015

Thermal enhancement cartridge heater modified (TECH Mod) tritium hydride bed development, Part 1 - Design and fabrication

The Savannah River Site (SRS) tritium facilities have used first generation (Gen1) LaNi{sub 4.25}Al{sub 0.75} (LANA0.75) metal hydride storage beds for tritium absorption, storage, and desorption. The Gen1 design utilizes hot and cold nitrogen supplies to thermally cycle these beds. Second and third generation (Gen2 and Gen3) storage bed designs include heat conducting foam and divider plates to spatially fix the hydride within the bed. For thermal cycling, the Gen2 and Gen3 beds utilize internal electric heaters and glovebox atmosphere flow over the bed inside the bed external jacket for cooling. The currently installed Gen1 beds require replacement due to tritium aging effects on the LANA0.75 material, and cannot be replaced with Gen2 or Gen3 beds due to different designs of these beds. At the end of service life, Gen1 bed desorption efficiencies are limited by the upper temperature of hot nitrogen supply. To increase end-of-life desorption efficiency, the Gen1 bed design was modified, and a Thermal Enhancement Cartridge Heater Modified (TECH Mod) bed was developed. Internal electric cartridge heaters in the new design to improve end-of-life desorption, and also permit in-bed tritium accountability (IBA) calibration measurements to be made without the use of process tritium. Additional enhancements implemented into the TECH Mod design are also discussed. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2015

Excitation enhancement and extraction enhancement with photonic crystals

Disclosed herein is a system for stimulating emission from at least one an emitter, such as a quantum dot or organic molecule, on the surface of a photonic crystal comprising a patterned dielectric substrate. Embodiments of this system include a laser or other source that illuminates the emitter and the photonic crystal, which is characterized by an energy band structure exhibiting a Fano resonance, from a first angle so as to stimulate the emission from the emitter at a second angle. The coupling between the photonic crystal and the emitter may result in spectral and angular enhancement of the emission through excitation and extraction enhancement. These enhancement mechanisms also reduce the emitter's lasing threshold. For instance, these enhancement mechanisms enable lasing of a 100 nm thick layer of diluted organic molecules solution with reduced threshold intensity. This reduction in lasing threshold enables more efficient organic light emitting devices and more sensitive molecular sensing.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Ce x Zr 1– x O 2 -Supported CrO x Catalysts for CO 2 -Assisted Oxidative Dehydrogenation of Propane–Probing the Active Sites and Strategies for Enhanced Stability

CO 2 -assisted oxidative dehydrogenation of propane (CO 2 -ODH) represents an attractive approach for propylene production and CO 2 utilization. As a soft oxidant, CO 2 can minimize overoxidation of the hydrocarbons to enhance the propylene selectivity while increasing the equilibrium yield. However, a major challenge of CO 2 -ODH is the rapid deactivation of the catalysts. The current study focuses on designing Ce x Zr 1–x O 2 -mixed oxide-supported CrO x catalysts for CO 2 -ODH with enhanced product selectivity and catalyst stability. By doping 0–30% Ce in the Ce x Zr 1–x O 2 mixed oxide support, propane conversion of 53–79% was achieved at 600 °C, with propylene selectivity up to 82%. Compared to the pure ZrO 2 -supported catalyst (i.e., 5 wt %Cr/ZrO 2 ), 20–30 %Ce doped catalysts (i.e., 5 wt %Cr/Ce 0.2 Zr 0.8 O 2 and 5 wt %Cr/Ce 0.3 Zr 0.7 O 2 ) inhibited the formation of CH 4 and ethylene and improved propylene selectivity from 57 to 77–82%. Detailed characterizations of the 5%Cr/Ce 0.2 Zr 0.8 O 2 catalyst and density functional theory (DFT) calculations indicated that Cr 3+ is the active species during the CO 2 -ODH reaction, and the reaction follows a non-redox dehydrogenation pathway. Coke formation was determined to be the primary reason for catalyst deactivation, and the addition of Ce to the ZrO 2 support greatly enhanced the coke resistance, leading to superior stability. Furthermore, coke removal by oxidizing the catalyst in air is effective in restoring its activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗