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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

Sustainability of the Catalytic Activity of a Silica-Titania Composite (STC) for Long-Term Indoor Air Quality Control

TiO2-assisted photocatalytic oxidation (PCO) is an emerging technology for indoor air quality control and is also being evaluated as an alternative trace contaminant control technology for crew habitats in space exploration. Though there exists a vast range of literature on the development of photocatalysts and associated reactor systems, including catalyst performance and performance-influencing factors, the critical question of whether photocatalysts can sustain their initial catalytic activity over an extended period of operation has not been adequately addressed. For a catalyst to effectively serve as an air quality control product, it must be rugged enough to withstand exposure to a multitude of low concentration volatile organic compounds (VOCs) over long periods of time with minimal loss of activity. The objective of this study was to determine the functional lifetime of a promising photocatalyst - the silica-titania composite (STC) from Sol Gel Solutions, LLC in a real-world scenario. A bench-scale STC-packed annular reactor under continuous irradiation by a UV-A fluorescent black-light blue lamp ((lambda)max = 365 nm) was exposed to laboratory air continuously at an apparent contact time of 0.27 sand challenged with a known concentration of ethanol periodically to assess any changes in catalytic activity. Laboratory air was also episodically spiked with halocarbons (e.g., octafluoropropane), organosulfur compounds (e.g., sulfur hexafluoride), and organosilicons (e.g., siloxanes) to simulate accidental releases or leaks of such VOCs. Total organic carbon (TOC) loading and contaminant profiles of the laboratory air were also monitored. Changes in STC photocatalytic performance were evaluated using the ethanol mineralization rate, mineralization efficiency, and oxidation intermediate (acetaldehyde) formation. Results provide insights to any potential catalyst poisoning by trace halocarbons and organosulfur compounds.

Coutts, Janelle L.↗
DOE OSTI2019

Atomically Dispersed Metal Catalysts for Oxygen Reduction

The unprecedented oxygen reduction reaction (ORR) activity of atomically dispersed and nitrogen-coordinated metal site (e.g., Fe, Co, or Mn) catalysts makes them promising low-cost candidates to replace platinum group metal (PGM) catalysts in proton exchange membrane fuel cells (PEMFCs). This Perspective focuses on emerging developments in mechanistic understanding, innovative synthetic concept, and performance improvement of these high-risk, high-reward PGM-free catalysts. Starting from theoretical and computational analysis of active sites and ORR pathways, here we provide a concise overview of recent progress in catalyst synthesis, characterization, and catalytic performance with an aim to elucidate structure–property correlations. We also examine remaining challenges and future directions to realize atomically dispersed metal catalysts with sufficient activity and stability for viable PEMFC applications.

08 HYDROGEN↗
DOE OSTI2019

Seven Coordinated Molecular Ruthenium–Water Oxidation Catalysts: A Coordination Chemistry Journey: Focus Review

Molecular water oxidation catalysis is a field that has experienced an impressive development over the past decade mainly fueled by the promise of generation of a sustainable carbon neutral fuel society, based on water splitting. Most of these advancements have been possible thanks to the detailed understanding of the reactions and intermediates involved in the catalytic cycles. Today’s best molecular water oxidation catalysts reach turnover frequencies that are orders of magnitude higher than that of the natural oxygen evolving center in photosystem II. These catalysts are based on Ru complexes where at some stage, the first coordination sphere of the metal center becomes seven coordinated. The key for this achievement is largely based on the use of adaptative ligands that adjust their coordination mode depending on the structural and electronic demands of the metal center at different oxidation states accessed within the catalytic cycle. Here, this Review covers the latest and most significant developments on Ru complexes that behave as powerful water oxidation catalysts and where at some stage the Ru metal attains coordination number 7. Further it provides a comprehensive and rational understanding of the different structural and electronic factors that govern the behavior of these catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Hierarchically Porous Multimetal‐Based Carbon Nanorod Hybrid as an Efficient Oxygen Catalyst for Rechargeable Zinc–Air Batteries

Abstract The lack of efficient strategies to address the intrinsic activity, site accessibility, and structural stability issues of metal‐carbon hybrid catalysts is restricting their real‐world implementation on the basis of rechargeable zinc–air batteries. Herein, a dual metal–organic frameworks (MOFs) pyrolysis strategy is developed to regulate the intrinsic activity and porous structure of the derived catalysts, where a Fe 2 Ni_MIL‐88@ZnCo_zeolitic imidazolate framework (ZIF), with a hierarchically porous structure, multifunctional components, and an integrated architecture, acts as an ideal precursor to obtain multimetal based porous nanorod (FeNiCo@NC‐P). Benefitting from the synergetic effect of the multimetal components, facilitated reactant accessibility, and the well‐retained integrated structure, the resultant FeNiCo@NC‐P catalyst exhibits an oxygen reduction reaction half‐wave potential of 0.84 V as well as an oxygen evolution reaction potential of 1.54 V at 10 mA cm –2 . Furthermore, the practical application of FeNiCo@NC‐P in the zinc–air battery displays a low voltage gap and long‐term durability (over 130 h at a current density of 10 mA cm –2 ), which outperforms the commercial noble metal benchmarks. This work not only affords a competitive bifunctional oxygen electrocatalyst for zinc–air batteries but also paves a new way to design and fabricate MOF‐derived materials with tunable catalytic properties.

Ren, Dezhang↗
DOE OSTI2022

Experiments and modeling to evaluate global reaction kinetics of three-way catalyst light off for net-zero carbon fuels and selected fuel blends

Internal combustion engine exhaust composition can have a significant impact on the light-off characteristics of CO, NO, and organics in the three-way-catalyst during cold-start. The U.S. Department of Energy’s Co-Optimization of Fuels and Engines initiative was aimed at developing new high-performance fuels, which raises the question of how current three-way-catalysts will perform if the exhaust composition is significantly changed. This work is aimed at quantifying the performance of the catalyst under a variety of different fuel components and mixtures. To this end, a reduced-order model is developed wherein the set of organics examined are placed into molecular groups based on their reactivities and to model each organic within that group with a common kinetic expression. In conclusion, this strategy allows for a first approximation to the light-off characteristics of all organics that fall within that group and to make predictions for fuel blends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion (Final Scientific/Technical Report)

This report summarizes the technical accomplishments of the four-year research project “Multiphysics and Multiscale Simulation Methods for Electromagnetic Energy Assisted Fossil Fuel to Hydrogen Conversion” (Award No. DE-FE0032092), conducted at Howard University and the University of Houston (subawardee) from September 2021 to August 2025. The project successfully achieved all four major objectives: 1. 3D Structural Characterization – Developed 3D optical imaging and mechanical sectioning methods to characterize catalyst distribution and support morphology in nickel foam substrates. Successfully reconstructed 3D geometries and imported them into COMSOL Multiphysics for electromagnetic simulations. 2. EM Hotspot Simulation – Created all-frequency stable electromagnetic formulations and 3D nodal discontinuous Galerkin (NDG) methods for coupled electromagnetic-thermal-fluid problems in multiscale catalytic media. Demonstrated stable solutions from DC to microwave frequencies. 3. Multiphysics Coupling – Developed multiscale simulation methods coupling FEM electromagnetic solvers with thermal transport equations. Reactive molecular dynamics (ReaxFF MD) simulations were performed to investigate catalytic reaction mechanisms at the atomistic level. Demonstrated electromagnetic-thermal co-simulation capabilities for porous catalyst structures. 4. System Optimization – Designed and optimized EM-assisted catalytic systems using nickel foam and carbon foam structures, demonstrating significant temperature increases due to microwave heating. Observed and characterized plasma generation in carbon fiber catalysts. Investigated multiple reaction chamber geometries for improved microwave energy deposition. The project produced significant scientific contributions including 15+ peer-reviewed publications, trained multiple Ph.D. students and undergraduate researchers, and advanced the understanding of microwave-assisted hydrogen production from fossil fuels.

08 HYDROGEN↗
DOE OSTI2025

Advancing Fusion Research and Development at TAE Technologies Through INFUSE Program

The U.S. Department of Energy’s Innovation Network for Fusion Energy (INFUSE) program serves as a crucial catalyst by fostering public-private partnership that accelerates technological innovation for fusion energy research and development (R&D) in the private sector. Further, this article provides a comprehensive overview of the technical goals and accomplishments of projects awarded to TAE Technologies through the INFUSE program since 2019. We offer high-level perspectives on how these projects have contributed to fusion energy R&D, and we address key challenges encountered during these collaborations.

field-reversed configuration↗
DOE OSTI2024

EFRC Accomplishments: Integrated Mesoscale Architectures for Sustainable Catalysis (IMASC)

The vision of IMASC is to advance the fundamental science necessary to alter fundamental aspects of the chemical industries sector and its carbon footprint. The IMASC mission is to develop design principles for increasing the efficiency of key chemical syntheses using dilute alloy catalysts by quantitatively scaling from model studies to catalytic operation using advanced experiment and theory. One of the major challenges in catalysis is predicting catalytic behavior—especially selectivity. The IMASC team developed a methodology for obtaining critical information for selected catalytic processes using dilute alloy catalysts, that is widely applicable to modeling catalytic processes.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Single-Walled Carbon Nanotubes with Confined Chalcogens as the Catalysts and Electrodes for Oxygen Reduction Reaction in Fuel Cells

The goal of this project is to synthesize and characterize a new non-metal electro-catalyst for oxygen reduction reaction (ORR) for fuel cell applications. The intended catalyst is a composite material composed of sulfur chains encapsulated in narrow diameter single-walled carbon nanotubes (S@SWNTs). S@SWNTs were successfully synthesized through sulfur vapor infusion method, and validated with Raman spectroscopy. However, the electrochemical analysis on the ORR catalytic activity of S@SWNTs indicated that it had low ORR catalytic activity. Our theoretical study based on density functional theory (DFT) revealed that the poor oxygen adsorption (low binding energy) on the surface of S@SWNTs was the bottleneck of the entire catalytic reaction. The focus of the project was subsequently pivoted to the development of a new non-noble metal ORR catalyst that could provide durability in acidic electrolyte. The hypothesis was to encapsulate small iron (Fe) clusters in SWNTs (Fe@SWNTs) can provide ORR electro-catalytic activity and long durability in acidic environment. DFT-based computational studies were carried out to explore the feasibility of the Fe@SWNTs catalyst. The theoretical study indicated that Fe@SWNTs indeed could catalyze the ORR with lower theoretical overpotential than platinum (Pt). However, its weaker bonding energy with oxygen was the bottleneck of the overall reaction. On the other hand, Fe clusters (composed of 7 Fe atoms) encapsulated in nitrogen-doped SWNTs (Fe 7 @N 4 WSNTs) showed proper oxygen adsorption by the Fe cluster and low theoretical overpotential of ORR. Comparing to the Fe single atom catalyst on N-doped SWNTs (Fe-N 4 SWNTs), which is one the best non-noble metal ORR catalysts reported in the literature, the Fe 7 @N 4 WSNTs showed lower overpotential and better resistance to acidic environment. Fe encapsulated N-doped SWNTs were synthesized with ferrocene as the Fe precursors through vapor infusion method, and experimental validate is underway. This study theoretically demonstrated the feasibility of a new type of non-noble metal electro-catalyst for ORR that could have high catalytic activity and long durability.

08 HYDROGEN↗
NASA NTRS1998

Performance Testing of a Trace Contaminant Control Subassembly for the International Space Station

As part of the International Space Station (ISS) Trace Contaminant Control Subassembly (TCCS) development, a performance test has been conducted to provide reference data for flight verification analyses. This test, which used the U.S. Habitation Module (U.S. Hab) TCCS as the test article, was designed to add to the existing database on TCCS performance. Included in this database are results obtained during ISS development testing; testing of functionally similar TCCS prototype units; and bench scale testing of activated charcoal, oxidation catalyst, and granular lithium hydroxide (LiOH). The present database has served as the basis for the development and validation of a computerized TCCS process simulation model. This model serves as the primary means for verifying the ISS TCCS performance. In order to mitigate risk associated with this verification approach, the U.S. Hab TCCS performance test provides an additional set of data which serve to anchor both the process model and previously-obtained development test data to flight hardware performance. The following discussion provides relevant background followed by a summary of the test hardware, objectives, requirements, and facilities. Facility and test article performance during the test is summarized, test results are presented, and the TCCS's performance relative to past test experience is discussed. Performance predictions made with the TCCS process model are compared with the U.S. Hab TCCS test results to demonstrate its validation.

Perry, J. L.↗
NASA NTRS2011

Development and Progress in Enabling the Photocatalyst Ti02 Visible-Light-Active

Photocatalytic oxidation (PCO) of organic contaminants is a promising air and water quality management approach which offers energy and cost savings compared to thermal catalytic oxidation (TCO). The most widely used photocatalyst, anatase TiO2, has a wide band gap (3.2 eV) and is activated by UV photons. Since solar radiation consists of less than 4% UV, but contains 45% visible light, catalysts capable of utilizing these visible photons need to be developed to make peo approaches more efficient, economical, and safe. Researchers have attempted various approaches to enable TiO2 to be visible-light-active with varied degrees of success'. Strategies attempted thus far fall into three categories based on their electrochemical' mechanisms: 1) narrowing the band gap of TiO2 by implantation of transition metal elements or nonmetal elements such as N, S, and C, 2) modifying electron-transfer processes during PCO by adsorbing sensitizing dyes, and 3) employing light-induced interfacial electron transfer in the heteronanojunction systems consisting of narrow band gap semiconductors represented by metal sulfides and TiO2. There are diverse technical approaches to implement each of these strategies. This paper presents a review of these approaches and results of the photocatalytic activity and photonic efficiency of the end .products under visible light. Although resulting visible-light-active (VLA) photocatalysts show promise, there is often no comparison with unmodified TiO2 under UV. In a limited number of studies where such comparison was provided, the UV-induced catalytic activity of bare TiO2 is much greater than the visible-light-induced catalytic activity of the VLA catalyst. Furthermore, VLA-catalysts have much lower quantum efficiency compared to the approx.50% quantum efficiency of UV-catalysts. This stresses the need for continuing research in this area.

Levine, Lanfang H.↗
DOE OSTI2018

A new synergetic mesoporous silica combined to CdSe-graphene nanocomposite for dye degradation and hydrogen evolution in visible light

Highlights: • The SiO{sub 2}/CdSe-graphene material is capable of photocatalytic degradation of different organic dyes under visible light irradiation. • The large surface area of silica was provided a large response surface with a large quantity of reactions centers that needed H{sub 2} generation. • High H{sub 2} generation can be attributed to the effective charge carrier system and a good charge transferability of graphene decorated with SiO{sub 2}, and CdSe semiconductors. • The ternary catalyst holds promise to become a new potential photocatalyst for developing efficient hetero-system for hydrogen production. - Abstract: To promote outstanding qualities of mesoporous silica and enhance photocatalytic activity of CdSe and silica nanoparticles, the combination of SiO{sub 2} nanoparticles from silica precursor with CdSe-graphene nanoparticles was processed under catering of cetyltrimethylammonium bromide (CTAB) and sodium lauryl sulfate (SLS) as the surfactant template. The as-synthesized sample exhibited highly efficient photocatalytic effects for treatment of MB and RBB organic dye solutions at optimum conditions for this study, including pH and catalyst dosage, were at pH 11 for MB dye solution case and pH 3 for RBB dye solution case and initial amount was 0.05 g catalyst for both cases. Besides, hydrogen generation of SiO{sub 2}/CdSe-graphene was markedly higher than that of binary CdSe-graphene nanocomposite under ambient conditions with/without methanol 20% sacrificing reagents at room temperature. The SiO{sub 2}/CdSe-graphene nanocomposite is capable of photocatalytic degradation of different organic dyes under visible light irradiation as well as for developing efficient hetero-system for hydrogen production.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

A multifunctional biphasic water splitting catalyst tailored for integration with high-performance semiconductor photoanodes

Artificial photosystems are advanced by the development of conformal catalytic materials that promote desired chemical transformations, while also maintaining stability and minimizing parasitic light absorption for integration on surfaces of semiconductor light absorbers. We demonstrate that multifunctional, nanoscale catalysts that enable high-performance photoelectrochemical energy conversion can be engineered by plasma-enhanced atomic layer deposition. The collective properties of tailored Co 3 O 4 /Co(OH) 2 thin films simultaneously provide high activity for water splitting, permit efficient interfacial charge transport from semiconductor substrates, and enhance durability of chemically sensitive interfaces. Furthermore, these films comprise compact and continuous nanocrystalline Co 3 O 4 spinel that is impervious to phase transformation and impermeable to ions, thereby providing effective protection of the underlying substrate. Moreover, a secondary phase of structurally disordered and chemically labile Co(OH) 2 is introduced to ensure a high concentration of catalytically active sites. Application of this coating to photovoltaic p + n-Si junctions yields best reported performance characteristics for crystalline Si photoanodes.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Modeling of the HiPco process for carbon nanotube production. II. Reactor-scale analysis

The high-pressure carbon monoxide (HiPco) process, developed at Rice University, has been reported to produce single-walled carbon nanotubes from gas-phase reactions of iron carbonyl in carbon monoxide at high pressures (10-100 atm). Computational modeling is used here to develop an understanding of the HiPco process. A detailed kinetic model of the HiPco process that includes of the precursor, decomposition metal cluster formation and growth, and carbon nanotube growth was developed in the previous article (Part I). Decomposition of precursor molecules is necessary to initiate metal cluster formation. The metal clusters serve as catalysts for carbon nanotube growth. The diameter of metal clusters and number of atoms in these clusters are some of the essential information for predicting carbon nanotube formation and growth, which is then modeled by the Boudouard reaction with metal catalysts. Based on the detailed model simulations, a reduced kinetic model was also developed in Part I for use in reactor-scale flowfield calculations. Here this reduced kinetic model is integrated with a two-dimensional axisymmetric reactor flow model to predict reactor performance. Carbon nanotube growth is examined with respect to several process variables (peripheral jet temperature, reactor pressure, and Fe(CO)5 concentration) with the use of the axisymmetric model, and the computed results are compared with existing experimental data. The model yields most of the qualitative trends observed in the experiments and helps to understanding the fundamental processes in HiPco carbon nanotube production.

Validation Studies↗
DOE OSTI2016

Molybdenum Carbides, Active and In Situ Regenerable Catalysts in Hydroprocessing of Fast Pyrolysis Bio-Oil

We assessed molybdenum carbides as a potential catalyst for fast pyrolysis bio-oil hydroprocessing. Currently, high catalyst cost, short catalyst lifetime, and lack of effective regeneration methods are hampering the development of this otherwise attractive renewable hydrocarbon technology. A series of metal-doped bulk Mo carbides were synthesized, characterized and evaluated in sequential low-temperature stabilization and high-temperature deoxygenation of a pine-derived bio-oil. During a typical 60-h run, Mo carbides were capable of upgrading raw bio-oil to a level suitable for direct insertion into the current hydrocarbon infrastructure with residual oxygen content and total acid number of upgraded oils below 2 wt% and 0.01 mg KOH g-1, respectively. The performance was shown to be sensitive to the type of metal dopant, Ni-doped Mo carbides outperforming Co-, Cu-, or Ca-doped counterparts; a higher Ni loading led to a superior catalytic performance. No bulk oxidation or other significant structural changes were observed. Besides the structural robustness, another attractive property of Mo carbides was in situ regenerability. The effectiveness of regeneration was demonstrated by successfully carrying out four consecutive 60-h runs with a reductive decoking between two adjacent runs. These results strongly suggest that Mo carbides are promising catalytic materials which could lead to a significant cost reduction in hydroprocessing bio-oils. This paper highlights areas for future research which will be needed to further understand carbide structure-function relationships and help design practical bio-oil upgrading catalysts based on Mo carbides.

Choi, Jae-Soon↗
DOE OSTI2022

Reduced Precious Metal Catalysts for CH 4 and NO x Emission Control of Natural Gas Vehicles

The abundant domestic natural gas resources coupled with the desire for clean air and reduced greenhouse gas emissions motivates the accelerated development of natural gas vehicles (NGVs) and engine. Methane (CH 4 ), a potent greenhouse gas, is the major component of natural gas. The current emission catalysts fall short in meeting the desired exhaust CH 4 emission standards for NGVs. In this project we have developed a class of novel Platinum Group Metal (PGM) basedmonolith catalysts with enhanced activity.

03 NATURAL GAS↗