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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 OSTI2022

p-Block Metal Oxide Noninnocence in the Oxygen Evolution Reaction in Acid: The Case of Bismuth Oxide

The Pourbaix diagrams of p-block Pb, Sb, and Bi establish a robust stability for their oxides in acidic solutions. Such oxides have found utility as stable frameworks to support metals that are active for oxygen evolution reaction (OER) catalysis, but they also possess two-electron redox couples, which can potentially engender OER activity. Thus, the use of p-block oxide supports provides an imperative for understanding the OER activity of the unary oxides. Toward this end, we report BiO x films that are able to perform OER catalysis at moderate overpotentials for extended periods of operation (>110 h) in highly acidic solutions (pH 1.0–2.25) with no sign of decreased OER activity during operation at current densities of 1–5 mA cm –2 . X-ray photoelectron spectroscopy (XPS), cyclic voltammetry (CV), and UV-vis spectroelectrochemistry reveal a change in the Bi oxidation state prior to OER catalysis, from predominantly Bi 3+ in the as-deposited films to primarily Bi 5+ in the catalytically active films. Furthermore, this transformation is accompanied by a prominent color change from orange to dark brown. Simulations of the cyclic voltammogram catalytic profiles suggest two OER pathways for BiO x involving Bi IV O x and Bi V O x catalysts with the Bi V O x pathway prevailing after catalyst activation. Together, these results demonstrate the ability of BiO x to facilitate OER in acid with high functional stability and underscore the noninnocent role that p-block metal oxides may play in OER catalysis in acidic media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Surface Manipulation on Pt 2.2 Ni(111) Nanocatalysts for Boosting Their ORR Performance in Alkaline Media

We have previously shown that Pt–Ni alloy nano-octahedra with {111} facets exhibit outstanding electrochemical performance in the oxygen reduction reaction (ORR) in acidic media when their surfaces are finely tailored at the atomic level. Here, in this investigation, we further refine the surface structure of Pt 2.2 Ni octahedral nanocatalysts to improve ORR performance in a 0.1 M KOH solution using diverse surface manipulation techniques. Through systematic analysis using electrochemical CO stripping, cyclic voltammetry, and X-ray photoelectron spectroscopy, we examined the surfaces of Pt 2.2 Ni octahedral nanocatalysts pretreated with various methods, including etching in acetic acid or perchloric acid, and subsequent electrochemical activation in an alkaline solution or an acidic solution. Among these treatments, those involving acidic media, particularly electrochemical cycling in acidic electrolytes, demonstrated significantly enhanced ORR activity in 0.1 M KOH. The latter exhibited a mass activity of 2.95 A/mg pt and a specific activity of 8.71 mA/cm 2 at 0.90 V, surpassing state-of-the-art Pt/C by 12-fold and 34-fold, respectively. Furthermore, this identified nanocatalyst displayed robust stability, with negligible activity decay observed after 10,000 cycles. This study suggests that the improved ORR activity can be attributed to the Pt-rich surfaces with well-preserved {111} lattices on the surface-modified Pt–Ni nano-octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Hybrid Symmetry Epitaxy of the Superconducting Fe(Te,Se) Film on a Topological Insulator

It is challenging to grow an epitaxial 4-fold compound superconductor (SC) on a 6-fold topological insulator (TI) platform due to the stringent lattice-matching requirement. Here, we demonstrate that Fe(Te,Se) can grow epitaxially on a TI (Bi 2 Te 3 ) layer due to accidental, uniaxial lattice match, which is dubbed as “hybrid symmetry epitaxy”. This new growth mode is critical to stabilizing robust superconductivity with TC as high as 13 K. Furthermore, the superconductivity in this FeTe 1–x Se x /Bi 2 Te 3 system survives in the Te-rich phase with Se content as low as x = 0.03 but vanishes at Se content above x = 0.56, exhibiting a phase diagram that is quite different from that of the conventional Fe(Te,Se) systems. This unique heterostructure platform that can be formed in both TI-on-SC and SC-on-TI sequences opens a route to unprecedented topological heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Layer-Dependent Magnetism and Spin Fluctuations in Atomically Thin van der Waals Magnet CrPS 4

van der Waals (vdW) magnets, an emerging family of two-dimensional (2D) materials, have received tremendous attention due to their rich fundamental physics and significant potential for cutting-edge technological applications. In contrast to the conventional bulk counterparts, vdW magnets exhibit significant tunability of local material properties, such as stacking engineered interlayer coupling and layer-number dependent magnetic and electronic interactions, which promise to deliver previously unavailable merits to develop multifunctional microelectronic devices. As a further ingredient of this emerging topic, here we report nanoscale quantum sensing and imaging of atomically thin vdW magnet chromium thiophosphate CrPS 4 , revealing its characteristic layer-dependent 2D static magnetism and dynamic spin fluctuations. We also show a large tunneling magnetoresistance in CrPS 4 -based spin filter vdW heterostructures. Here, the excellent material stability, robust strategy against environmental degradation, in combination with tailored magnetic properties highlight the potential of CrPS 4 in developing state-of-the-art 2D spintronic devices for next-generation information technologies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Atomically Dispersed Zn/Co–N–C as ORR Electrocatalysts for Alkaline Fuel Cells

Hydrogen fuel cells have drawn increasing attention as one of the most promising next-generation power sources for future automotive transportation. Developing efficient, durable, and low-cost electrocatalysts, to accelerate the sluggish oxygen reduction reaction (ORR) kinetics, is urgently needed to advance fuel cell technologies. Herein, we report on metal–organic frameworks-derived nonprecious dual metal single-atom catalysts (SACs) (Zn/Co–N–C), consisting of Co–N 4 and Zn–N 4 local structures. These catalysts exhibited superior ORR activity with a half-wave potential (E 1/2 ) of 0.938 V versus RHE (reversible hydrogen electrode) and robust stability (ΔE 1/2 = –8.5 mV) after 50k electrochemical cycles. Moreover, this remarkable performance was validated under realistic fuel cell working conditions, achieving a record-high peak power density of ~1 W cm –2 among the reported SACs for alkaline fuel cells. Operando X-ray absorption spectroscopy was conducted to identify the active sites and reveal catalytic mechanistic insights. The results indicated that the Co atom in the Co–N 4 structure was the main catalytically active center, where one axial oxygenated species binds to form an O ads –Co–N 4 moiety during the ORR. In addition, theoretical studies, based on a potential-dependent microkinetic model and core-level shift calculations, showed good agreement with the experimental results and provided insights into the bonding of oxygen species on Co–N 4 centers during the ORR. Furthermore, this work provides a comprehensive mechanistic understanding of the active sites in the Zn/Co–N–C catalysts and will pave the way for the future design and advancement of high-performance single-site electrocatalysts for fuel cells and other energy applications.

25 ENERGY STORAGE↗
DOE OSTI2024

Direct conversion of methane to aromatics and hydrogen via a heterogeneous trimetallic synergistic catalyst

Abstract Non-oxidative methane dehydro-aromatization reaction can co-produce hydrogen and benzene effectively on a molybdenum-zeolite based thermochemical catalyst, which is a very promising approach for natural-gas upgrading. However, the low methane conversion and aromatics selectivity and weak durability restrain the realistic application for industry. Here, a mechanism for enhancing catalysis activity on methane activation and carbon-carbon bond coupling has been found to promote conversion and selectivity simultaneously by adding platinum–bismuth alloy cluster to form a trimetallic catalyst on zeolite (Pt-Bi/Mo/ZSM-5). This bimetallic alloy cluster has synergistic interaction with molybdenum: the formed CH 3 * from Mo 2 C on the external surface of zeolite can efficiently move on for C-C coupling on the surface of Pt-Bi particle to produce C 2 compounds, which are the key intermediates of oligomerization. This pathway is parallel with the catalysis on Mo inside the cage. This catalyst demonstrated 18.7% methane conversion and 69.4% benzene selectivity at 710 °C. With 95% methane/5% nitrogen feedstock, it exhibited robust stability with slow deactivation rate of 9.3% after 2 h and instant recovery of 98.6% activity after regeneration in hydrogen. The enhanced catalytic activity is strongly associated with synergistic interaction with Mo and ligand effects of alloys by extensive mechanism studies and DFT calculation.

03 NATURAL GAS↗
DOE OSTI2025

A resonant valence bond spin liquid in the dilute limit of doped frustrated Mott insulators

Abstract Ideas about resonant valence bond liquids and spin–charge separation have led to key concepts in physics such as quantum spin liquids, emergent gauge symmetries, topological order and fractionalization. Despite extensive efforts to demonstrate the existence of a resonant valence bond phase in the Hubbard model that originally motivated the concept, a definitive realization has yet to be achieved. Here we present a solution to this long-standing problem by uncovering a resonant valence bond phase exhibiting spin–charge separation in realistic Hamiltonians. We show analytically that this ground state emerges in the dilute-doping limit of a half-filled Mott insulator on corner-sharing tetrahedral lattices with frustrated hopping, in the absence of exchange interactions. We confirm numerically that the results extend to finite exchange interactions, finite-sized systems and finite dopant density. Although much attention has been devoted to the emergence of unconventional states from geometrically frustrated interactions, our work demonstrates that kinetic energy frustration in doped Mott insulators may be essential for stabilizing robust, topologically ordered states in real materials.

Physics↗
DOE OSTI2021

Revealing the effect of interfacial electron transfer in heterostructured Co 9 S 8 @NiFe LDH for enhanced electrocatalytic oxygen evolution

Heterointerface engineering is a desirable way to rationally design efficient and low-cost electrocatalysts for the oxygen evolution reaction (OER). Herein, urchin-like Co 9 S 8 @NiFe layered double hydroxide (Co 9 S 8 @NiFe LDH) heterostructured hollow spheres are assembled from Co 9 S 8 hollow spheres as the core and porous NiFe LDH nanowires as the shell. The heterostructured hollow spheres show a small overpotential of 220 mV at a current density of 10 mA cm -2 , a low Tafel slope of 52.0 mV dec -1 , and robust stability, which is better than that of commercial IrO 2 and most reported non-precious electrocatalysts. Density functional theory (DFT) calculations show that the synergetic effect at the interface could improve the electrical conductivity of Co 9 S 8 @NiFe LDH, induce electron transfer from NiFe LDH to Co 9 S 8 , and lower the energy barriers of intermediates for the OER, leading to enhanced electrocatalytic activity. Meanwhile, the urchin-like hollow structure with nanopores and super-hydrophilicity can provide desired structural stability, facilitate ion penetration and release bubbles, improving the accessibility of active sites and thereby boosting OER catalytic performance. This work provides a viable route to develop high performance electrocatalysts for the OER.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of Chromium and Sulfur Getter for Solid Oxide Fuel Cell (SOFC) System

Under the “real world” SOFC operating conditions, gaseous Cr and S species coexist in air stream. The combined Cr and S effect on the electrochemical poisoning of candidate LSM and LSCF electrodes has been investigated. Electrochemical and structural analysis revealed that the combined Cr and S interactions with the LSCF electrode remains significantly different from those of the individual Cr and S interactions. S reacts with the surface SrO accompanied by morphological changes whereas the hexavalent gaseous Cr species mainly deposit at the LSCF/GDC interface as is the case with Cr-only poisoning. For LSM electrode, the combined interactions of Cr and S remains similar to the sum of individual Cr and S effects as SO 2 reacts with Sr-rich regions of the bulk LSM, while Cr deposits at the electrochemically active sites. The use of getter, consisting of alkaline earth and transition metal oxides, has been proposed as a cost-effective approach to mitigate electrode poisoning. SrMnO 3 (SMO) is suggested as a robust getter material for the co-capture of airborne gaseous S and Cr species entering high-temperature electrochemical systems. The honeycomb getter forms, covered with SMO nanoparticles, were fabricated using dip coating. The SMO getter successfully maintained the electrochemical activity of LSM under the presence of gaseous Cr and S species, validating the efficacy of the getter. Post-test characterization revealed that the absorption of S and Cr contaminants led to the elongation of granular SMO particles, forming SrO nanorods and SrCrO 4 whiskers leaving Mn oxides underneath where inward-migrating Cr reside, indicating the high mutual affinity of Sr and Mn. The growth of reaction products during the long term exposure favors continued absorption of incoming S and Cr contaminants. The Mn 2 O 9 dimers, existing on the surface, are considered to help absorb S and Cr impurities, along with the Sr-terminated surface. The SMO getter also displays robust stability in humid environments at high temperatures without phase transformation or hydrolysis, fulfilling the requirement for operation in high-temperature electrochemical systems.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

The Schwarz Alternating Method for the Seamless Coupling of Nonlinear Reduced Order Models and Full Order Models

Projection-based model order reduction allows for the parsimonious representation of full order models (FOMs), typically obtained through the discretization of a set of partial differential equations (PDEs) using conventional techniques (e.g., finite element, finite volume, finite difference methods) where the discretization may contain a very large number of degrees of freedom. As a result of this more compact representation, the resulting projection-based reduced order models (ROMs) can achieve considerable computational speedups, which are especially useful in real-time or multi-query analyses. One known deficiency of projection-based ROMs is that they can suffer from a lack of robustness, stability and accuracy, especially in the predictive regime, which ultimately limits their useful application. Another research gap that has prevented the widespread adoption of ROMs within the modeling and simulation community is the lack of theoretical and algorithmic foundations necessary for the “plug-and-play” integration of these models into existing multi-scale and multi-physics frameworks. This paper describes a new methodology that has the potential to address both of the aforementioned deficiencies by coupling projection-based ROMs with each other as well as with conventional FOMs by means of the Schwarz alternating method [41]. Leveraging recent work that adapted the Schwarz alternating method to enable consistent and concurrent multiscale coupling of finite element FOMs in solid mechanics [35, 36], we present a new extension of the Schwarz framework that enables FOM-ROM and ROM-ROM coupling, following a domain decomposition of the physical geometry on which a PDE is posed. In order to maintain efficiency and achieve computation speed-ups, we employ hyper-reduction via the Energy-Conserving Sampling and Weighting (ECSW) approach [13]. We evaluate the proposed coupling approach in the reproductive as well as in the predictive regime on a canonical test case that involves the dynamic propagation of a traveling wave in a nonlinear hyper-elastic material.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Building Automation

In this chapter, we focus on both need-based and vision-based control innovation for building automation for HVAC systems. After providing a brief background that describes different HVAC architectures and products, we describe the control challenges and opportunities from a needs-based point of view, at the equipment level, the systems level, and the building level. At the equipment level, increased use of continuously variable actuation such as variable speed compressors and fans, requires application of robust multivariable control that must consider various types of nonlinear behavior across increasingly larger operating envelopes. The objective at this level is to achieve robust and energy efficient operation. At the system level, coupled and interactive dynamics among subsystems are increasingly important to consider, and functional integration of these subsystems, along with set points and operating schedules are designed to minimize energy consumption and improve occupant comfort. At the building level, issues such as integration among other building systems, such as the building envelope and the electric grid, offer opportunities to develop new types of demand response and grid-interactive behaviors and technologies. At the higher levels, system dynamics and robust stability are less of an issue, similar to process control applications, while optimization and integration are more important, although dynamic stability is increasing an issue at the higher levels too. From a vision-driven innovation point of view, we describe three areas that will require sustained research efforts and will eventually impact building automation: Digital Twins, Model Predictive Control, and Grid Interactive Buildings.

Bortoff, Scott↗
DOE OSTI2023

Robust Power System Stability Assessment Against Adversarial Machine Learning-Based Cyberattacks via Online Purification

The increasing complexity associated with renewable generation brings more challenges to power system stability assessment (SA). Data-driven approaches based on machine learning (ML) techniques for stability assessment have received significant research interest and shown their promising performance. However, ML-based models are recognized to be vulnerable to adversarial disturbances, where a slight perturbation to power system measurements could lead to unacceptable errors. To address this issue, this paper develops a novel lightweight mitigation strategy, i.e., robust online stability assessment (ROSA), to enhance the ML-based assessment model against both white-box and the black-box adversarial disturbances (i.e., purification) in the online implementation. The ROSA involves a supervised learning-based module for the primary stability assessment and a self-supervised learning-based module. Further, the two modules are trained jointly with different objective (loss) functions and implemented in sequence. A suitable purification objective and various time-series data augmentation methods are designed for SA applications to tackle adversarial disturbances adaptively. Case studies are performed, and the comparative results have clearly illustrated the competitive, robust accuracy against various adversarial scenarios and verified the effectiveness of the proposed online purification strategy.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Assessing the Robustness of Arctic Sea Ice Bi‐Stability in the Presence of Atmospheric Feedbacks

Abstract Arctic sea‐ice loss is influenced by multiple positive feedbacks, sparking concerns of accelerated loss in the coming years or even a tipping point, where a sea‐ice equilibrium disappears at a given CO 2 value and sea ice rapidly evolves to a new steady state. Such a tipping point would imply a bi‐stability of the Arctic climate—where multiple steady‐state Arctic climates are possible at the same CO 2 value. Previous works have sought to establish the existence of bi‐stability using a range of models, from zero‐dimensional sea ice thermodynamic models to fully coupled global climate models, with conflicting results. Here, we present a new model of the Arctic that includes both sea‐ice thermodynamics and key atmospheric feedbacks in a simple framework. We exploit the model's simplicity to identify physical mechanisms that control the timing and extent of sea‐ice bi‐stability, and the abruptness of ice loss. We show that longwave radiation feedbacks can have a strong influence on Arctic surface climate from atmospheric temperature increases alone, even without major contributions from clear‐sky moisture or convective clouds suggested previously. While winter sea‐ice bi‐stability is robust to changes in uncertain model parameters in this study, summer sea ice is more sensitive. Finally, our model indicates that positive feedbacks may modulate the CO 2 threshold of sea‐ice loss and the width of bi‐stability much more strongly than the abruptness of loss. These results lead to a comprehensive understanding of the conditions that favor Arctic sea‐ice bi‐stability, particularly the role of atmospheric feedbacks, in both future and past climates.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

Optimal Power Flow in DC Networks with Robust Feasibility and Stability Guarantees

With high penetrations of renewable generation and variable loads, there is significant uncertainty associated with power flows in DC networks such that stability and operational constraint satisfaction are of concern. Most existing DC network optimal power flow (DN-OPF) formulations assume exact knowledge of loading conditions and do not provide stability guarantees. Here, in contrast, this paper studies a DN-OPF formulation which considers both stability and operational constraint satisfaction under uncertainty. The need to account for a range of uncertainty realizations in this paper's robust optimization formulation results in a challenging semi-infinite program (SIP). The proposed solution algorithm reformulates this SIP into a computationally tractable problem by constructing a tight convex inner approximation of the stability set using sufficient conditions for the existence of a feasible and stable power flow solution. Optimal generator set-points are obtained by optimizing over the proposed convex stability set. The validity and effectiveness of the propose algorithm is demonstrated through various DC networks adapted from IEEE test cases.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Photocathode characterisation for robust PICOSEC Micromegas precise-timing detectors

The PICOSEC Micromegas detector is a precise-timing gaseous detector based on a Cherenkov radiator coupled with a semi-transparent photocathode and a Micromegas amplifying structure, targeting a time resolution of tens of picoseconds for minimum ionising particles. Initial single-pad prototypes have demonstrated a time resolution below σ = 25 ps, prompting ongoing developments to adapt the concept for High Energy Physics applications, where sub-nanosecond precision is essential for event separation, improved track reconstruction and particle identification. The achieved performance is being transferred to robust multi-channel detector modules suitable for large-area detection systems requiring excellent timing precision. To enhance the robustness and stability of the PICOSEC Micromegas detector, research on robust carbon-based photocathodes, including Diamond-Like Carbon (DLC) and Boron Carbide (B 4 C), is pursued. Results from prototypes equipped with DLC and B 4 C photocathodes exhibited a time resolution of σ ≈ 32 ps and σ ≈ 34.5 ps, respectively. Efforts dedicated to improve detector robustness and stability enhance the feasibility of the PICOSEC Micromegas concept for large experiments, ensuring sustained performance while maintaining excellent timing precision.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Model Predictive Control for Urban Traffic Signals with Stability Guarantees

Traditional traffic signal control focuses more on the optimization aspects whereas the stability and robustness of the closed-loop system are less studied. This paper aims to establish the stability properties of traffic signal control systems through the analysis of a practical model predictive control (MPC) scheme, which models the traffic network with the conservation of vehicles based on a store-and forward model and attempts to balance the traffic densities. More precisely, this scheme guarantees the exponential stability of the closed-loop system under state and input constraints when the inflow is feasible and traffic demand can be fully accessed. Practical exponential stability is achieved in case of small uncertain traffic demand by a modification of the previous scheme. Simulation results of a small-scale traffic network validate the theoretical analysis.

ADVANCED PROPULSION SYSTEMS,MATHEMATICS AND COMPUT↗