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DOE OSTI2022

Creep Behavior and Phase Equilibria in Model Precipitate Strengthened Alumina-Forming Austenitic Alloys

Abstract Creep-rupture behavior and microstructural response in alumina-forming austenitic (AFA) alloys with two different precipitation strengthening mechanisms, “Laves-phase + M 23 C 6 carbide” and “coherent L1 2 γ′-Ni 3 (Al,Ti),” were explored as “model” cases of multi-phase, multi-scale heat-resistant AFA alloys for 650–750°C use. These alloys will be used to guide and verify computational alloy design and life-prediction modeling under an on-going eXtremeMAT project through the Office of Fossil Energy and Carbon Management, US Department of Energy. Computational thermodynamics were used to design and predict the amounts of strengthening and deteriorating secondary phases at 750°C. Creep-rupture lives of the alloys tested at 750°C and 100 MPa were in a range of 4000–9000 h, and the microstructure at the gage/grip after creep-rupture testing was compared with isothermally aged alloys for 1500 h, as well as the calculated phases. Detailed microstructure characterization includes phase identification, volume fraction measurement, and compositional analysis, which were correlated with the creep-rupture properties. High-temperature oxidation resistance was also screened and compared with commercial, chromia-forming heat-resistant steels. These model alloys also provide the basis for further design and optimization of next generation AFA alloys with improved creep resistance.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Electrochemical model of polyaniline-based memristor with mass transfer step

The electrochemical organic memristor with polyaniline active layer is a stand-alone device designed and realized for reproduction of some synapse properties in the innovative electronic circuits, such as the new field-programmable gate arrays or the neuromorphic networks capable for learning. In this work a new theoretical model of the polyaniline memristor is presented. The developed model of organic memristor functioning was based on the detailed consideration of possible electrochemical processes occuring in the active zone of this device including the mass transfer step of ionic reactants. Results of the calculation have demonstrated not only the qualitative explanation of the characteristics observed in the experiment, but also quantitative similarities of the resultant current values. This model can establish a basis for the design and prediction of properties of more complicated circuits and systems (including stochastic ones) based on the organic memristive devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Ceramic thin-film composite membranes with tunable subnanometer pores for molecular sieving

Abstract Ceramic membranes are a promising alternative to polymeric membranes for selective separations, given their ability to operate under harsh chemical conditions. However, current fabrication technologies fail to construct ceramic membranes suitable for selective molecular separations. Herein, we demonstrate a molecular-level design of ceramic thin-film composite membranes with tunable subnanometer pores for precise molecular sieving. Through burning off the distributed carbonaceous species of varied dimensions within hybrid aluminum oxide films, we created membranes with tunable molecular sieving. Specifically, the membranes created with methanol showed exceptional selectivity toward monovalent and divalent salts. We attribute this observed selectivity to the dehydration of the large divalent ions within the subnanometer pores. As a comparison, smaller monovalent ions can rapidly permeate with an intact hydration shell. Lastly, the flux of neutral solutes through each fabricated aluminum oxide membrane was measured for the demonstration of tunable separation capability. Overall, our work provides the scientific basis for the design of ceramic membranes with subnanometer pores for molecular sieving using atomic layer deposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Electrochemical model of the polyaniline based organic memristive device

The electrochemical organic memristive device with polyaniline active layer is a stand-alone device designed and realized for reproduction of some synapse properties in the innovative electronic circuits, including the neuromorphic networks capable for learning. In this work, a new theoretical model of the polyaniline memristive is presented. The developed model of organic memristive functioning was based on the detailed consideration of possible electrochemical processes occuring in the active zone of this device. Results of the calculation have demonstrated not only the qualitative explanation of the characteristics observed in the experiment but also the quantitative similarities of the resultant current values. It is shown how the memristive could behave at zero potential difference relative to the reference electrode. This improved model can establish a basis for the design and prediction of properties of more complicated circuits and systems (including stochastic ones) based on the organic memristive devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Heavy-Duty Hydrogen Station Equipment Performance Device (HD HyStEP) Specifications and Design Considerations

The original Hydrogen Station Equipment Performance (HyStEP) device was commissioned in 2015 and was critical for the rapid validation of light-duty (LD) hydrogen fueling stations. As applications for hydrogen as a heavy-duty (HD) transportation fuel continue to grow, new heavy-duty stations are being developed to fuel these vehicles that require larger onboard storage tank systems to meet HD transportation demands and drive cycles. The differences in size and geometry from LD vehicles have driven the creation of new hydrogen fueling protocols that will enable safe and economical fueling of HD vehicles. With the new requirements that are set out in HD fueling protocols like SAE J601-5, a new HyStEP-like device is needed to evaluate the capabilities of high-flow hydrogen stations to fuel HD vehicles to the new protocol standard. To create a heavy-duty HyStEP (HD HyStEP) device, an effort has been undertaken to evaluate the requirements that would form the basis for the design of a successful HD HyStEP device. The primary design goal of this HD HyStEP device is its capability of following a test methodology similar to what is outlined in CSA HGV 4.3, which guides the validation of LD fueling dispensers but with adjustments to verify adherence to the HD fueling protocols (SAE J2601-5) for 70 MPa and 35 MPa pressure class vehicles rather than the LD fueling protocols (SAE J2601). The design presented here aims to provide information that enables the creation of an HD HyStEP device that achieves the primary design goal while being informed by the years of experience from the current HyStEP operators.

08 HYDROGEN↗

DOE OSTI2026

Enabling probabilistic learning on manifolds through double diffusion maps

Here, we present a generative learning framework for probabilistic sampling that extends Probabilistic Learning on Manifolds (PLoM), which is designed to generate statistically consistent realizations of a random vector in a finite-dimensional Euclidean space, informed by a (representative) set of observations. In its original form, PLoM constructs a reduced-order probabilistic model by combining three main components: (a) kernel density estimation to approximate the underlying probability measure, (b) Diffusion Maps to characterize the manifold of the data, and (c) a reduced-order Itô Stochastic Differential Equation (ISDE) to sample from the learned distribution. However, its sampling dynamics are posed in the ambient space and the retained number of reduced coordinates is chosen by projection-reconstruction error. In practice, this often (i) requires more coordinates than the data’s intrinsic dimension to achieve stable sampling and (ii) lacks a smooth, basis-independent lifting back to the data domain; moreover, standard Diffusion Maps emphasize harmonic eigenfunctions and can miss non-harmonic latent structure. We address these limitations by decoupling geometry learning from sampling: a first Diffusion Maps pass identifies non-harmonic coordinates on which we formulate a full-order ISDE directly in the latent space, while Double Diffusion Maps captures multiscale geometric features and Geometric Harmonics (GH) learns a smooth lifting map to the ambient variables that is independent of the particular diffusion basis. This hybrid design preserves the system’s dynamical richness with a compact geometric representation and enables principled out-of-sample inference. The effectiveness and robustness of the proposed method are illustrated through two numerical studies: one based on data generated from two-dimensional Hermite polynomial functions and another based on high-fidelity simulations of a detonation wave in a reactive flow.

Double diffusion maps↗

DOE OSTI2018

Production of Nanoscale Detonation Carbon using a Pulse Gas-Detonation Device

Combustion and thermal decomposition of hydrocarbon fuels are used to produce different forms of carbon. Combustion in the detonation mode is of particular interest, as nanocarbon obtained under these conditions differs in properties from products synthesized by other techniques. A pulsed gas-detonation device designed on the basis of a CCDS2000 detonation spraying facility opens up new possibilities for manufacturing of nanocarbon. The device operates in a flow mode of gas supply into the reactor at the atmospheric pressure, which ensures high productivity and industrial safety of this method. Using detonation of acetylene-oxygen mixtures rich in acetylene, nanoscale carbon was obtained with particle morphology depending on the ratio of the components in the gaseous mixture.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS1973

Feasibility study of an Integrated Program for Aerospace vehicle Design (IPAD). Volume 4: IPAD system design

The computing system design of IPAD is described and the requirements which form the basis for the system design are discussed. The system is presented in terms of a functional design description and technical design specifications. The functional design specifications give the detailed description of the system design using top-down structured programming methodology. Human behavioral characteristics, which specify the system design at the user interface, security considerations, and standards for system design, implementation, and maintenance are also part of the technical design specifications. Detailed specifications of the two most common computing system types in use by the major aerospace companies which could support the IPAD system design are presented. The report of a study to investigate migration of IPAD software between the two candidate 3rd generation host computing systems and from these systems to a 4th generation system is included.

Goldfarb, W.↗

DOE OSTI2015

Numerical calculation of the ion polarization in MEIC

Ion polarization in the Medium-energy Electron-Ion Collider (MEIC) is controlled by means of universal 3D spin rotators designed on the basis of "weak" solenoids. We use numerical calculations to demonstrate that the 3D rotators have negligible effect on the orbital properties of the ring. We present calculations of the polarization dynamics along the collider's orbit for both longitudinal and transverse polarization directions at a beam interaction point. We calculate the degree of depolarization due to the longitudinal and transverse beam emittances in case when the zero-integer spin resonance is compensated.

43 PARTICLE ACCELERATORS↗

NASA NTRSDate not supplied

Icarus Application to Dragonfly Heatshield

Icarus, an in-house material response solver developed at NASA Ames, is applied to perform 2-D bondline-temperature analysis on the heatshield surface of the latest Dragonfly entry system design for a mission to Titan. Two axisymmetric domains are used: the near-shoulder region and the entire heatshield. The heatshield consists of a PICA TPS bonded to a layered system of Aluminum honeycomb wrapped by an M55J carbon-fiber facesheet. The backshell, which is also included for more accurate analysis, consists of similar materials layered. Icarus simulations using both domains indicate that the in-plane thermal conductivity property of the M55J facesheet is observed to play a dominant role in bondline temperature. Similarly, the maximum bondline temperature is found around the PICA-tile-interface region instead of the near-shoulder region or the stagnation point based on the current trajectory using the orthotropic properties of M55J. Therefore, these findings indicate the significance of 2-D or higher-dimensional material modeling analysis in fully understanding how bondline temperature behaves across the heatshield and obtaining a basis for TPS design locations. Verification at different radial locations ahead of the shoulder, where thermal conduction is close to 1-D, between Icarus (2-D), Icarus (1-D), and FIAT is performed and good agreement is observed. With the entire heatshield domain, the total mass loss of the aeroshell materials is approximately 3% of their initial mass potentially due to thermal decomposition of phenolic resins inside PICA under the current high-heating environment.

TPS material modeling↗

DOE OSTI2019

The mechanical interaction of clad and base metal for molten salt reactor structural components

Cladding structural components with a corrosion resistant material may greatly extend the design life of molten salt reactor concepts. A complete design methodology for such cladded, high temperature nuclear components will require addressing many issues: fabrication, corrosion resistance, metallurgical interaction, and the mechanical interaction of the clad and base materials under load. This work focuses on the final issue: the mechanical interaction of the base and clad under creep-fatigue conditions. Depending on the relative mechanical properties of the two materials the clad may substantially influence the longterm cyclic response of the structural system or its effect might be negligible. To quantify the effect of different clad material properties we develop an efficient method for simulating pressurized cladded components in the limiting case where the section of interest is far from structural discontinuities. Using this method we evaluate the mechanics of the clad/base system and identify different regimes of mechanical response. The focus is on situations relevant to high temperature nuclear components: thermal-cyclic Bree-type problems and similar axisymmetric structures. The insights gained from these structural studies will form the basis for developing design rules for high-temperature, nuclear, cladded components.

Messner, M. C.↗

NASA NTRS2005

Enhanced Bank of Kalman Filters Developed and Demonstrated for In-Flight Aircraft Engine Sensor Fault Diagnostics

In-flight sensor fault detection and isolation (FDI) is critical to maintaining reliable engine operation during flight. The aircraft engine control system, which computes control commands on the basis of sensor measurements, operates the propulsion systems at the demanded conditions. Any undetected sensor faults, therefore, may cause the control system to drive the engine into an undesirable operating condition. It is critical to detect and isolate failed sensors as soon as possible so that such scenarios can be avoided. A challenging issue in developing reliable sensor FDI systems is to make them robust to changes in engine operating characteristics due to degradation with usage and other faults that can occur during flight. A sensor FDI system that cannot appropriately account for such scenarios may result in false alarms, missed detections, or misclassifications when such faults do occur. To address this issue, an enhanced bank of Kalman filters was developed, and its performance and robustness were demonstrated in a simulation environment. The bank of filters is composed of m + 1 Kalman filters, where m is the number of sensors being used by the control system and, thus, in need of monitoring. Each Kalman filter is designed on the basis of a unique fault hypothesis so that it will be able to maintain its performance if a particular fault scenario, hypothesized by that particular filter, takes place.

Kobayashi, Takahisa↗

DOE OSTI2020

Highly-Active and Contaminant-Tolerant Cathodes for Durable Solid Oxide Fuel Cells (Final Report)

The objective of this project is to investigate the fundamental degradation methods occurring in solid oxide fuel cell (SOFC) cathodes when exposed to chromium and carbon dioxide contamination and to rationally design alkaline earth-based catalysts to increase stability and tolerance to contaminate poisoning. With a mechanistic and fundamental understanding of the degradation methods, advanced catalytic surface modifications can be applied to reduce degradation. The specific technical objectives are: (1) To identify/develop new catalysts (alkaline-earth based-) that are compatible chemically with the state-of-the-art cathode materials at high temperatures required for fabrication and with contaminates commonly encountered under operating conditions; (2) To improve the infiltration process for optimal control of the thickness, composition, and uniformity of the catalyst coatings; (3) To evaluate the electro-catalytic activity toward ORR of the chemically-stable materials when exposed to different types of contaminants using electrical conductivity relaxation measurements on bar samples and performance evaluation of catalyst-infiltrated cathodes; (4) To unravel the contamination-tolerant mechanisms of the new catalyst coatings under realistic environmental conditions (with different types of contaminants) using powerful in situ and in operando characterization techniques performed on model cells with thin-film/pattern electrodes, as guided by modeling and simulation; (5) To establish scientific basis for rational design of new catalysts of high tolerance to contaminants; (6) To validate the long term stability of modified LSCF cathodes in commercially available cells/stacks under ROC. Alkaline earth-based catalysts have been systematically explored and tested under various contamination conditions. BaCoO 3-δ (BCO) was shown to produce the best catalytic activity enhancement as well as stability in a variety of contaminating conditions, including CO 2 and chromium. The microstructural evolution was investigated with SEM, EDS, and Raman spectroscopy, showing the BCO catalyst prevents the formation of insulating SrCrO 4 by forming electrically conductive BaCrO 4 . Electrochemical relaxation measurements determined the BCO catalyst coatings increased the surface diffusion coefficient but did not significantly affect the diffusion coefficient and determined an optimum surface modification layer of 100 nm. A novel Ba 0.9 Co 0.7 Fe 0.2 Nb 0.1 O x (BCFN) catalyst was also shown to have excellent stability in chromium containing atmospheres. A novel surface sol-gel (SSG) surface modification, which offers superior thickness and compositional control, was applied to SOFCs to produce BaO catalyst coatings. SSG BaO coatings were shown to produce conformal coatings on the electrode surface, greatly increasing stability in chromium containing atmospheres. An atomic level mechanistic approach was applied to investigate the stability of PrBa 0.8 Ca 0.2 Co2O 5+δ (PBCC) with respect to a variety of common contaminants, demonstrating thermodynamically its superior stability in CO2 containing atmospheres. Finally, the best catalyst coatings demonstrated in this project, BCO and PBCC, were applied to full cells which demonstrated superior stability for over 300 hours in CO 2 and Cr atmospheres.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Highly-Active and Contaminant-Tolerant Cathodes for Durable Solid Oxide Fuel Cells

The objective of this project is to investigate the fundamental degradation methods occurring in solid oxide fuel cell (SOFC) cathodes when exposed to chromium and carbon dioxide contamination and to rationally design alkaline earth-based catalysts to increase stability and tolerance to contaminate poisoning. With a mechanistic and fundamental understanding of the degradation methods, advanced catalytic surface modifications can be applied to reduce degradation. The specific technical objectives are: (1) To identify/develop new catalysts (alkaline-earth based-) that are compatible chemically with the state-of-the-art cathode materials at high temperatures required for fabrication and with contaminates commonly encountered under operating conditions; (2) To improve the infiltration process for optimal control of the thickness, composition, and uniformity of the catalyst coatings; (3) To evaluate the electro-catalytic activity toward ORR of the chemically-stable materials when exposed to different types of contaminants using electrical conductivity relaxation measurements on bar samples and performance evaluation of catalyst-infiltrated cathodes; (4) To unravel the contamination-tolerant mechanisms of the new catalyst coatings under realistic environmental conditions (with different types of contaminants) using powerful in situ and in operando characterization techniques performed on model cells with thin-film/pattern electrodes, as guided by modeling and simulation; (5) To establish scientific basis for rational design of new catalysts of high tolerance to contaminants; (6) To validate the long term stability of modified LSCF cathodes in commercially available cells/stacks under ROC. Alkaline earth-based catalysts have been systematically explored and tested under various contamination conditions. BaCoO 3-δ (BCO) was shown to produce the best catalytic activity enhancement as well as stability in a variety of contaminating conditions, including CO 2 and chromium. The microstructural evolution was investigated with SEM, EDS, and Raman spectroscopy, showing the BCO catalyst prevents the formation of insulating SrCrO 4 by forming electrically conductive BaCrO 4 . Electrochemical relaxation measurements determined the BCO catalyst coatings increased the surface diffusion coefficient but did not significantly affect the diffusion coefficient and determined an optimum surface modification layer of 100 nm. A novel Ba 0.9 Co 0.7 Fe 0.2 Nb 0.1 O x (BCFN) catalyst was also shown to have excellent stability in chromium containing atmospheres. A novel surface sol-gel (SSG) surface modification, which offers superior thickness and compositional control, was applied to SOFCs to produce BaO catalyst coatings. SSG BaO coatings were shown to produce conformal coatings on the electrode surface, greatly4 increasing stability in chromium containing atmospheres. An atomic level mechanistic approach was applied to investigate the stability of PrBa 0.8 Ca 0.2 Co 2 O 5+δ (PBCC) with respect to a variety of common contaminants, demonstrating thermodynamically its superior stability in CO 2 containing atmospheres. Finally, the best catalyst coatings demonstrated in this project, BCO and PBCC, were applied to full cells which demonstrated superior stability for over 300 hours in CO 2 and Cr atmospheres.

30 DIRECT ENERGY CONVERSION↗

DOE OSTI2020

Highly-Active and Contaminant-Tolerant Cathodes for Durable Solid Oxide Fuel Cells

The objective of this project is to investigate the fundamental degradation methods occurring in solid oxide fuel cell (SOFC) cathodes when exposed to chromium and carbon dioxide contamination and to rationally design alkaline earth-based catalysts to increase stability and tolerance to contaminate poisoning. With a mechanistic and fundamental understanding of the degradation methods, advanced catalytic surface modifications can be applied to reduce degradation. The specific technical objectives are: (1) To identify/develop new catalysts (alkaline-earth based-) that are compatible chemically with the state-of-the-art cathode materials at high temperatures required for fabrication and with contaminates commonly encountered under operating conditions; (2) To improve the infiltration process for optimal control of the thickness, composition, and uniformity of the catalyst coatings; (3) To evaluate the electro-catalytic activity toward ORR of the chemically-stable materials when exposed to different types of contaminants using electrical conductivity relaxation measurements on bar samples and performance evaluation of catalyst-infiltrated cathodes; (4) To unravel the contamination-tolerant mechanisms of the new catalyst coatings under realistic environmental conditions (with different types of contaminants) using powerful in situ and in operando characterization techniques performed on model cells with thin-film/pattern electrodes, as guided by modeling and simulation; (5) To establish scientific basis for rational design of new catalysts of high tolerance to contaminants; (6) To validate the long term stability of modified LSCF cathodes in commercially available cells/stacks under ROC. Alkaline earth-based catalysts have been systematically explored and tested under various contamination conditions. BaCoO 3-δ (BCO) was shown to produce the best catalytic activity enhancement as well as stability in a variety of contaminating conditions, including CO 2 and chromium. The microstructural evolution was investigated with SEM, EDS, and Raman spectroscopy, showing the BCO catalyst prevents the formation of insulating SrCrO 4 by forming electrically conductive BaCrO 4 . Electrochemical relaxation measurements determined the BCO catalyst coatings increased the surface diffusion coefficient but did not significantly affect the diffusion coefficient and determined an optimum surface modification layer of 100 nm. A novel Ba 0.9 Co 0.7 Fe 0.2 Nb 0.1 O x (BCFN) catalyst was also shown to have excellent stability in chromium containing atmospheres. A novel surface sol-gel (SSG) surface modification, which offers superior thickness and compositional control, was applied to SOFCs to produce BaO catalyst coatings. SSG BaO coatings were shown to produce conformal coatings on the electrode surface, greatly 4 increasing stability in chromium containing atmospheres. An atomic level mechanistic approach was applied to investigate the stability of PrBa 0.8 Ca 0.2 Co 2 O 5+δ (PBCC) with respect to a variety of common contaminants, demonstrating thermodynamically its superior stability in CO 2 containing atmospheres. Finally, the best catalyst coatings demonstrated in this project, BCO and PBCC, were applied to full cells which demonstrated superior stability for over 300 hours in CO 2 and Cr atmospheres

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2022

LICS Modeling [Slides]

We propose to design a new diagnostic based on laser inverse Compton scattering (LICS) to study the dynamics of runaway electron formation during killer-pellet triggered disruptions in DIII-D, and their subsequent loss. Obtaining a better understanding of transient runaway electrons (and how to suppress them) is one of the highest priorities of the US fusion program. To enable this, we need better measurements of the runaway electron population during and after disruptions. We intend to measure point-wise time-resolved spatial profile and energy distributions of the runaway electrons while they are in the core of the tokamak plasma. While LICS measurements of relativistic e-beams have been successfully made on accelerators, they have never been done in a tokamak. We bring two innovations to this diagnostic concept which should enable 10 times better signal-to-noise ratios than previously envisioned. In particular, we will marry bright short pulse (10’s of picosecond) laser technologies with the availability of short-pulse gated x-ray imagers developed at Los Alamos for the National Ignition Facility (NIF), to reject noise generated by the tokamak and plasma environment. We will generate a Conceptual Physics Basis, a Preliminary Design, and a Final Design package, with associated DIII-D reviews, along with prototype component testing for the diagnostic over the course of the two year duration of this proposal.

42 ENGINEERING↗

DOE OSTI2022

High Frequency Transverse Instabilities in Low NOx Gas Turbines

This program addresses the topic of combustion instabilities under the goal of developing “Low-NOx Combustion Technology for ‘Air-Breathing’ Advanced Turbines”. With recent advances in high-temperature withstanding materials, the push towards higher efficiency has resulted in efforts to design high temperature, low NOx gas turbines. The development of such low NOx systems is often plagued with combustion instabilities. These instabilities manifest with acoustic modes that are longitudinal, transverse or both. A large body of literature and work exists addressing the underlying mechanisms and models for longitudinal instabilities and these have been successfully implemented in the design tools for low NOx gas turbines. The flame response aspect of the thermoacoustic feedback loop was often modeled in an acoustically compact framework since for low frequencies, the flame length scale was small compared to the acoustic wavelength. This enabled simplification where the modeling focused only on the overall flame response and not the local spatial distribution of the flame response. In addition, additional mechanisms such as the direct effect of pressure fluctuations on the flame response could be neglected. In contrast, high frequency instabilities which often are transverse in nature, have received relatively less attention in the literature. The flame is no longer acoustically compact and thus the local distribution of heat release must be accurately understood. The flame responds to velocity fluctuations, equivalence ratio fluctuations as before, but also to pressure fluctuations through kinetic effects. These aspects of high-frequency instabilities make it a challenging problem that requires a detailed elucidation of the underlying mechanisms and creating models for them. In this program we significantly improved the understanding of these instabilities through a combination of experiments (informed by interactions with OEMs), modeling of measured data and reduced order modeling of flame response. The results from the program can be used as basis for robust design tools that are essential for successfully developing gas turbines that operate in an environmentally acceptable manner with mitigation strategies for high-frequency instabilities.

08 HYDROGEN↗

DOE OSTI2019

Octahedral spinel electrocatalysts for alkaline fuel cells

Designing high-performance nonprecious electrocatalysts to replace Pt for the oxygen reduction reaction (ORR) has been a key challenge for advancing fuel cell technologies. Here, we report a systematic study of 15 different AB 2 O 4 /C spinel nanoparticles with well-controlled octahedral morphology. The 3 most active ORR electrocatalysts were MnCo 2 O 4 /C, CoMn 2 O 4 /C, and CoFe 2 O 4 /C. CoMn 2 O 4 /C exhibited a half-wave potential of 0.89 V in 1 M KOH, equal to the benchmark activity of Pt/C, which was ascribed to charge transfer between Co and Mn, as evidenced by X-ray absorption spectroscopy. Scanning transmission electron microscopy (STEM) provided atomic-scale, spatially resolved images, and high-energy-resolution electron-loss near-edge structure (ELNES) enabled fingerprinting the local chemical environment around the active sites. The most active MnCo 2 O 4 /C was shown to have a unique Co-Mn core–shell structure. ELNES spectra indicate that the Co in the core is predominantly Co 2.7+ while in the shell, it is mainly Co 2+ . Broader Mn ELNES spectra indicate less-ordered nearest oxygen neighbors. Co in the shell occupies mainly tetrahedral sites, which are likely candidates as the active sites for the ORR. Such microscopic-level investigation probes the heterogeneous electronic structure at the single-nanoparticle level, and may provide a more rational basis for the design of electrocatalysts for alkaline fuel cells.

25 ENERGY STORAGE↗