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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

The Role of Defect Geometry in Localized Emission from Monolayer Tungsten Dichalcogenides

In two-dimensional transition metal dichalcogenides such as tungsten diselenide (WSe 2 ), single photon emission has been broadly attributed to exciton localization from atomic point defects, yet the precise microscopic origins are unclear. This work introduces an empirically grounded computational framework that explains the origins of facile single photon emission in WSe 2 . High-resolution microscopy identifies native defect geometries in monolayer WSe 2 lattices from which the model is built. Here, the qualitative effects of chalcogen type, defect geometry, and mechanical strain on the electronic structure are individually assessed using density functional theory, and a specific divacancy configuration emerges as the candidate for localized single-electron transitions that match observed spectral energies. Spectroscopy and photon correlation measurements further validate this model, establishing a self-consistent link between defect geometry, electronic structure, and quantum emission.

defect emission↗
DOE OSTI2024

First Principles Study of Aluminum Doped Polycrystalline Silicon as a Potential Anode Candidate in Li‐ion Batteries

Addressing sustainable energy storage remains crucial for transitioning to renewable sources. While Li‐ion batteries have made significant contributions, enhancing their capacity through alternative materials remains a key challenge. Micro‐sized silicon is a promising anode material due to its tenfold higher theoretical capacity compared to conventional graphite. However, its substantial volumetric expansion during cycling impedes practical application due to mechanical failure and rapid capacity fading. A novel approach is proposed to mitigate this issue by incorporating trace amounts of aluminum into the micro‐sized silicon electrode using ball milling. Density functional theory (DFT) is employed to establish a theoretical framework elucidating how grain boundary sliding, a key mechanism involved in preventing mechanical failure is facilitated by the presence of trace aluminum at grain boundaries. This, in turn, reduces stress accumulation within the material, reducing the likelihood of failure. To validate the theoretical predictions, capacity retention experiments are conducted on undoped and Al‐doped micro‐sized silicon samples. In conclusion, the results demonstrate significantly reduced capacity fading in the doped sample, corroborating the theoretical framework and showcasing the potential of aluminum doping for improved Li‐ion battery performance.

25 ENERGY STORAGE↗
DOE OSTI2020

A First–Principles–Based Sub–Lattice Formalism for Predicting Off–Stoichiometry in Materials for Solar Thermochemical Applications: The Example of Ceria

Theoretical models that reliably can predict off-stoichiometry in materials via accurate descriptions of underlying thermodynamics are crucial for energy applications. For example, transition-metal and rare-earth oxides that can tolerate a large number of oxygen vacancies, such as CeO 2 and doped CeO 2 , can split water and carbon dioxide via a two-step, oxide-based solar thermochemical (STC) cycle. The search for new STC materials with a performance superior to that of state-of-the-art CeO 2 can benefit from predictions accurately describing the thermodynamics of oxygen vacancies. The sub-lattice formalism, a common tool used to fit experimental data and build temperature-composition phase diagrams, can be useful in this context. Here, sub-lattice models are derived solely from zero-temperature quantum mechanics calculations to estimate fairly accurate temperature- and oxygen-partial-pressure-dependent off-stoichiometries in CeO 2 and Zr-doped CeO 2 . Physical motivations for deriving some of the “excess” sub-lattice model parameters directly from quantum mechanical calculations, instead of fitting to minimize deviations from experimental and/or theoretical data, are identified. As a result, important limitations and approximations of the approach used are specified and extensions to multi-cation oxides are also suggested to help identify novel candidates for water and carbon dioxide splitting and related applications.

08 HYDROGEN↗
DOE OSTI2025

DESI 2024: Constraints on physics-focused aspects of dark energy using DESI DR1 BAO data

Baryon acoustic oscillation data from the first year of the Dark Energy Spectroscopic Instrument (DESI) provide near percent-level precision of cosmic distances in seven bins over the redshift range z=0.1–4.2. Here, this paper is the follow-up to the original DESI BAO cosmology paper [A. G. Adame et al. (DESI Collaboration), arXiv:2404.03002], which considered the conventional w 0 w a cold dark matter (CDM) model. We use the novel DESI data, together with other cosmic probes, to constrain the background expansion history using some well-motivated physical classes of dark energy. In particular, we explore three physics-focused behaviors of dark energy from the equation of state and energy density perspectives: the thawing class (matching many simple quintessence potentials), emergent class (where dark energy comes into being recently, as in phase transition models), and mirage class [where phenomenologically the distance to cosmic microwave background (CMB) last scattering is close to that from a cosmological constant Λ despite dark energy dynamics]. All three classes fit the data at least as well as Λ ⁢CDM, and indeed can improve on it by Δ⁢χ 2 ≈ –5 to –17 for the combination of DESI BAO with CMB and supernova data while having one more parameter. The mirage class does essentially as well as w 0 ⁢w a CDM and exhibits moderate to strong Bayesian evidence preference with respect to Λ⁢ CDM. These classes of dynamical behaviors highlight worthwhile avenues for further exploration into the nature of dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Role of Heterointerface in Lithium-Induced Phase Transition in T d -WTe 2 Nanoflakes

A new polytype of WTe 2 with a bandgap has been recently discovered through the intercalation of lithium into the van der Waals gaps of T d -WTe 2 . Here, we report the effects of reduced thicknesses and heterointerfaces on the intercalation-induced phase transition in WTe 2 . Using in situ Raman spectroscopy during the electrochemical lithiation of WTe 2 flakes as a function of flake thickness, we observe that additional electrochemical energy is required for the phase transition of WTe 2 from the T d phase to the new lithiated T d ' phase, going from 0.8 V of the applied electrochemical voltage for a thick flake to 0.5 V and 0.3 V for 7- and 5-layered samples, respectively. We ascribe this suppression of the phase transition to the interfacial interaction between the nanoflake and SiO 2 /Si substrate, which plays an increasing role as the sample thickness is reduced. The suppressed kinetics of the phase transition can be mitigated by placing the WTe 2 flake on a hexagonal boron nitride (hBN) flake, which facilitates the release of the in-plane strain induced by the phase transition. Importantly, our study underscores the significance of interfacial effects in modulating phase transitions in two-dimensional (2D) materials, suggesting heterogeneous transition pathways, as well as interfacial engineering to control these phase transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Influence of Electrolyte Additives on Interfacial Stability of Manganese-Rich Lithium-Ion Battery Cathodes

Affordable, long-lasting energy storage has become critical to support increased electricity demand in recent years. Cobalt-free, lithium- and manganese-rich lithium nickel manganese oxide (LMR-NM) cathodes stand to reduce cost and supply-chain concerns associated with traditional cobalt-containing cathodes for lithium-ion batteries by leveraging more earth-abundant materials; however, they have shown issues with long-term cycling stability. Here, we investigate lithium difluoro(oxalate)borate (LiDFOB), tris(trimethylsilyl) phosphite (TMSPi), and vinylene carbonate (VC) electrolyte additives for their ability to improve cycling performance of LMR-NM (0.3 Li 2 MnO 3 + 0.7 LiMn 0.5 Ni 0.5 0 2 ) cells. Cryogenic scanning transmission electron microscopy (cryo-STEM) with electron energy loss spectroscopy enables the construction of a structure–function relationship between cathode electrolyte interphase (CEI) characteristics and the electrochemical performance of cells aged with these additives. We find the combination of 2 wt % TMSPi + 1 wt % LiDFOB performs better than any single additive, achieving a 28% improvement in specific capacity over the baseline electrolyte after long-term cycling. We attribute this to LiDFOB mitigating Mn ion dissolution, with cryo-STEM showing Mn stabilized up to the CEI surface, coupled with improved CEI structure and chemistry enabled by TMSPi, evidenced by a moderately thick (∼7–15 nm) CEI that appears to protect against further electrolyte reactions with the particle. These results, achieved through site-specific nanoscale characterization, directly reveal mechanisms through which electrolyte engineering can improve the performance of earth-abundant cathodes, enabling informed development of more affordable and reliable batteries to meet future energy storage needs.

25 ENERGY STORAGE↗
DOE OSTI2021

Topological obstructed atomic limit insulators by annihilating Dirac fermions

We show that annihilating a pair of Dirac fermions implies a topological transition from the critical semimetallic phase to an obstructed atomic limit insulator phase instead of a trivial insulator. This is shown to happen because of branch cuts in the phase of the wave functions, leading to nontrivial Zak phase along certain directions. To this end, we study their ${\mathbb{Z}}_{2}$ invariant and also study the phase transition using entanglement entropy. We use low-energy Hamiltonians and numerical result from model systems to show this effect. These transitions are observed in realistic materials, including strained graphene and buckled honeycomb group V (Sb/As).

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Net Zero World Initiative

The U.S. is committed to working with countries all over the globe to accelerate clean climate goals from ambition to action, and the Net Zero World Initiative is the latest example of our dedication. The Net Zero World Initiative is uniquely positioned to achieve rapid global energy decarbonization. It will partner with countries to help them implement climate ambition pledges and accelerate global transitions to net zero, resilient, and inclusive energy systems. The Net Zero World Initiative Will Harness Unique USG and Lab Assets in Partnership with Philanthropies. Scale-up and goals listed.

accelerate↗
DOE OSTI2024

Modifications to Solar Titan-130 Combustion Systems for Efficient, High Turndown Operation

The project team of Southwest Research Institute® (SwRI®), Solar Turbines Incorporated (Solar), the Electric Power Research Institute (EPRI), the University of California, Irvine (UCI), and the Georgia Institute of Technology (Georgia Tech) investigated methods to allow higher efficiency part-load operation of a Solar Titan 130 gas turbine. The objective was to develop a low-emission combustion system capable of sustaining combustion and avoiding lean blowout during high turndown operation, which would allow the gas turbine to operate as efficiently as possible at part load. Currently, electric utility markets are beginning to experience substantial increases in renewable energy generation. Some of these renewable energy sources have highly variable output in an uncontrolled manner. In order to maintain grid stability, there is a need for power plants to ramp up power to the grid rapidly to make up for drops in renewable generation. This is often termed spinning reserve, but the size of this reserve may need to increase as renewable penetration into the electric utility market increases. Small combined heat and power (CHP) power plants provide a promising option for meeting this spinning reserve requirement. In order to operate in spinning reserve while still meeting the heat requirements for the CHP, the gas turbine needs to operate efficiently at very low loads. Efficient, high turndown operations in this engine are limited by the lean flammability limit of the premixed combustion system. This project sought enhance the lean operability range of the Titan 130 combustor. First, the project team participated in a brainstorming activity and ultimately selected two concepts to explore: fuel augmentation with hydrogen (H2) to improve the stability at lean operating conditions and modifications to the fuel nozzle to improve the emissions performance at lean operating conditions. Analytical and laboratory investigations were accomplished by UCI to investigate the efficacy of H2 addition at improving lean blow out (LBO) limits and the resulting emissions. These investigations used a variety of chemical reactor network (CRN) and CFD models, validated against laboratory data, to model the impact of H 2 and inform the experimental efforts accomplished by SwRI and Solar. Ultimately, both the CRN and CFD models yielded generally good agreement with the experimental data below a particular temperature threshold. Atmospheric tests of a full-scale T130 annular combustor were performed at SwRI facilities in San Antonio, Texas, to investigate the use of H 2 addition. For these tests, the T130 combustion system remained largely unchanged; minor modifications were performed to the fuel ducting to allow for the safe use of H 2 . The test ultimately demonstrated that the addition of H 2 to the fuel mixture significantly increased the AFR ratio at which the combustor could operate. This improvement to the LBO limit should allow for less use of compressor bleed and less throttling needed by the inlet guide vanes (IGV). This in turn could result in more efficient operation of the gas turbine at lower load points. The second modification explored in this work was a direct modification to the T130 injector. The project team hypothesized that modifications to the pilot of the T130 injector could provide lower emissions at high turn-down operations. These modifications were manufactured and explored by the team at Solar. High pressure rig tests, originally slated to occur at SwRI, were ultimately accomplished by Solar to maintain overall project budget and mitigate cost growth attributable to supply chain issues and inflation. The pressurized rig tests ultimately showed that the SwRI Project No. 18.24153 - DE-EE0008415 Page 2 Final Technical Report January 24, 2024 modifications did not significantly alter the performance of the combustion system at the high turn-down conditions; both the modified injectors and the baseline configuration exhibited elevated emissions comparted to the full-load operating condition. A final set of studies performed by EPRI investigated the benefit-cost of flexible CHP as well as a grid interconnection study for the California Independent System Operator (CAISO) grid. These studies considered: traditional CHP with no spinning reserve available for on-demand grid support, 50% flexible CHP where 50% of the machine’s capacity is consumed by on-site baseload operations while providing an additional 50% capacity for on-demand grid support, and 70% flexible CHP where 70% of capacity is consumed on-site by baseload operations and 30% is available for on-demand grid support. In all cases, the analyses showed a benefit-to-cost ratio greater than unity implying a positive net present value for all configurations. However, the traditional CHP showed the most economic benefit. These results are sensitive to several factors, many of which are not fully known and may vary over time. Thus site owners must be convinced that taking up the increased costs and risks from flexible CHP would be worth implementing. As the grid in California and across the country transition to incorporate larger renewable energy generation, flexible CHP can provide much needed operating reserves and dispatchability. Alternative fuel options, such as hydrogen blending and biofuels, may also lower carbon intensities of CHP. Flexible CHP should be examined in the evolving market to understand innovative business models, changes market rules and services, and new technologies.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2024

Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability

Electronically excited states play a pivotal role in the capture, transformation, storage, and emission of radiative energy. Despite much recent progress for small model systems, excited state properties and dynamics in many larger molecular devices and materials have remained elusive for experiment and theory. Nonadiabatic transitions between electronic states turn radiative energy into heat and are particularly difficult to control. This project aims to develop new electronic structure and nonadiabatic molecular dynamics (NAMD) methods to simulate, predict, and ultimately control the flow and transformation of excitation energy in a wide-range of light-driven molecular devices such as dyes, photocatalysts, and fluorescence emitters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dynamic Motions of Topological Defects in Nematic Liquid Crystals under Spatial Confinement

Abstract Topological defects (TDs) have become a sensational topic due to their significant influence on the unusual optical and physiochemical characteristics of the material. To facilitate their application across a wide range of disciplines it is desirable to analyze and gain fundamental understanding of TDs in both equilibrium and nonequilibrium systems. Liquid crystals (LCs) are considered an ideal system for study given the direct visualization of TDs and a straightforward analyzation process. In addition to the equilibrium morphology of LC TDs, it is also of great interest to track and control the formation and annihilation of defects during thermodynamic processes. However, controlling the dynamic behavior of formed defects remains a challenge. Here, nematic LCs confined in a cell exhibiting surfaces with periodic anchoring conditions containing surface topography are relied on. The effects of patterned surface characteristics such as width, periodicity, and degree of curvature on defects dynamic motion, stabilization, and annihilation are explored. The computational experiments recapitulate the TDs transition path and provide free energy‐based predictions of critical distances for defect annihilation. Taken together, this simple approach offers a promising opportunity to control the dynamics of TDs in LCs through chemical patterned surfaces with topography.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Broadband Ultrafast Dynamics of Refractory Metals: TiN and ZrN

Transition metal nitrides have recently gained attention in the fields of plasmonics, plasmon-enhanced photocatalysis, photothermal applications, and nonlinear optics because of their suitable optical properties, refractory nature, and large laser damage thresholds. Here we report comparative studies of the transient response of films of titanium nitride (TiN), zirconium nitride (ZrN), and gold (Au) under femtosecond excitation. Broadband transient optical characterization helps to adjudicate earlier, somewhat inconsistent reports regarding hot electron lifetimes based upon single wavelength measurements. These pump–probe experiments show sub-picosecond transient dynamics only within the epsilon-near-zero window of the refractory metals. The dynamics are dominated by photoinduced interband transitions resulting from ultrafast electron energy redistribution. The enhanced reflection modulation in the epsilon-near-zero window makes it possible to observe the ultrafast optical response of these films at low pump fluences. These results indicate that electron–phonon coupling in TiN and ZrN is 25–100 times greater than in Au. Strong electron–phonon coupling drives the sub-picosecond optical response and facilitates greater lattice heating compared to Au, making TiN and ZrN promising for photothermal applications. The spectral response and dynamics of TiN and ZrN are only weakly sensitive to pump fluence and pump excitation energy. However, the magnitude of the response is much greater at higher pump photon energies and higher fluences, reaching peak observed values of 15% in TiN and 50% in ZrN in the epsilon-near-zero window.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthesis of Honeycomb-Structured Beryllium Oxide via Graphene Liquid Cells

Using high-resolution transmission electron microscopy and electron energy-loss spectroscopy, we demonstrate that beryllium oxide crystallizes in the planar hexagonal structure in a graphene liquid cell by a wet-chemistry approach. These liquid cells can feature van-der-Waals pressures up to 1 GPa, producing a miniaturized high-pressure container for the crystallization in solution. The thickness of as-received crystals is beyond the thermodynamic ultra-thin limit above which the wurtzite phase is energetically more favorable according to the theoretical prediction. The crystallization of the planar phase is ascribed to the near-free-standing condition afforded by the graphene surface. Our calculations show that the energy barrier of the phase transition is responsible for the observed thickness beyond the previously predicted limit. These findings open a new door for exploring aqueous-solution approaches of more metal-oxide semiconductors with exotic phase structures and properties in graphene-encapsulated confined cells.

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

The Role and Substitution of Cobalt in the Cobalt‐Lean/Free Nickel‐Based Layered Transition Metal Oxides for Lithium Ion Batteries

Here, the Nickel-based layered transition metal oxide cathode represented by NCM (LiNi x Co y Mn z O 2 , x+y+z=1) and NCA (LiNi x Co y Al z O 2 , x+y+z=1) is widely used in the electric vehicle market due to its specific capacity and high working potential, in which Cobalt (Co) plays a huge role in improving the structural stability during the cycle. However, the limited supply of Co, due to its scarcity and the influence of geopolitics, poses a significant constraint on the further advancement of the Nickel-based layered transition metal oxide cathode in the field of energy storage. In this paper, the mechanism of Co in the Nickel-based layered transition metal oxides is reviewed, including its critical role for structural stability such as the inhibition of cationic mixing and the release of lattice oxygen et al. Subsequently, it outlines various strategies to enhance the performance of Co-lean/free materials, such as ion doping, including single-ion doping and multi-ion co-doping, and various surface coating strategies, so as to eliminate the adverse effects of Co loss on materials. Ultimately, this paper offers a glimpse into the promising future of Cobalt-free strategies for high performance of Nickel-based layered transition metal oxides.

25 ENERGY STORAGE↗
DOE OSTI2022

Machine-learning enabled thermodynamic model for the design of new rare-earth compounds

We employ a descriptor based machine-learning approach to assess the effect of chemical alloying on formation-enthalpy of rare-earth intermetallics. Application of machine-learning approaches in rare-earth intermetallic design have been sparse due to limited availability of reliable datasets. In this work, we developed an ‘in-house’ rare-earth database with more than 600 + compounds, each entry was populated with formation enthalpy and related atomic features using high-throughput density-functional theory (DFT). The SISSO (sure independence screening and sparsifying operator) based machine-learning method with meaningful atomic features was used for training and testing the formation enthalpies of rare earth compounds. The complex lattice function coupled with the machine-learning model was used to explore the effect of transition metal alloying on the energy stability of Ce based cubic Laves phases (MgCu 2 type). The SISSO predictions show good agreement with high-fidelity DFT calculations and X-ray powder diffraction measurements. Our study provides quantitative guidance for compositional considerations within a machine-learning model and discovering new metastable materials. The electronic-structure of Ce-Fe-Cu based compound was also analyzed to get an in-depth understanding of the electronic origin of phase stability. The interpretable analytical models in combination with density-functional theory and experiments provide a fast and reliable design guide for discovering technologically useful materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Assessing electrification readiness in U.S. single-family homes based on a nationwide survey of electrical panel capacities

Electrification of residential buildings is a key strategy for increasing the use of renewable energy sources. Central to this transition is understanding the capacity of existing electrical infrastructure—specifically electrical panels—to safely and effectively manage increased electricity demands from electrification technologies. However, comprehensive nationwide data on electrical panel capacities in U.S. single-family homes is currently lacking. To address this gap, we conducted a nationwide survey of single-family homes, collecting detailed data on electrical panel capacities, breaker slot availability, major electric and gas appliances, electrical panel models, and home characteristics such as construction year and floor area. Photographic documentation was used to verify electrical panel data and appliance information. Results show that approximately 60% of surveyed homes have electrical panels rated at ≥200 amperes (A), indicating that a significant portion of the existing housing stock can accommodate additional electric loads. However, 31% of homes possess panels rated at ≤100 A, potentially restricting their ability to adopt new electric appliances without significant upgrades. Panel capacities positively correlate with both home size and construction year, with newer and larger homes generally better suited for electrification. Homes with higher-capacity panels tend to have fewer gas appliances, reflecting a gradual shift toward electric technologies. Conversely, homes with lower-capacity panels frequently rely on multiple gas appliances, highlighting substantial electrification challenges. Additionally, approximately 3% of surveyed homes had potentially hazardous electrical panel models, emphasizing important safety considerations in the residential electrification process. Our findings underscore the need for targeted policies, financial incentives, and infrastructure investments designed specifically to address infrastructural and safety barriers, particularly in older and smaller homes, to support equitable and efficient electrification across the U.S. residential sector.

Gul, Sadia↗
DOE OSTI2021

Geomechanical and flow implications with continued bioconversion of coal to methane: Experiments and modeling

Microbial conversion of coal to methane is a promising technology during transition of coal-based energy from conventional coal mining to natural gas recovery from coal. Significant research advances have been made towards engineering ideal microbial communities and nutrients for bio-stimulation of coal. However, actual field applications require geomechanical and flow behavior characterization of coal during the bioconversion process as well as gas production over the life of the created “biogenic gas reservoirs”. This work presents the results of an experimental investigation to estimate gas/methane production using bioconversion of coal and analyses of variations in bulk modulus, strain and permeability. Bulk modulus of coal demonstrated time-dependent behavior with continued bioconversion of solid coal. The phenomenon was modeled using mass balancing in a closed environment and the logistic equation based biogenic gas production with time. The modeled gas production and changes in modulus of coal showed excellent agreement with the corresponding experimental results. Next, numerical simulation of biogenic conversion of coal in a constant stress in-situ condition, replicating the Huff ‘n Puff method under field conditions, was carried out. The results showed that bioconversion can lead to decrease in effective stress, increase in permeability and decrease in the modulus of coal with time. Repeated recharge of coal with nutrients and recovering the produced gas, that is, sequential cycles of Huff n’ Puff, showed further increase in permeability and decrease in coal strength, potentially leading to coal failure in-situ, further increasing the permeability, thus enhancing the prospect of field application of the technology.

01 COAL, LIGNITE, AND PEAT↗