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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Surface‐modified Ag@Ru‐P25 for photocatalytic CO 2 conversion with high selectivity over CH 4 formation at the solid–gas interface

Systematic optimization of the photocatalyst and investigation of the role of each component is important to maximizing catalytic activity and comprehending the photocatalytic conversion of CO 2 reduction to solar fuels. A surface-modified Ag@Ru-P25 photocatalyst with H 2 O 2 treatment was designed in this study to convert CO 2 and H 2 O vapor into highly selective CH 4 . Ru doping followed by Ag nanoparticles (NPs) cocatalyst deposition on P25 (TiO 2 ) enhances visible light absorption and charge separation, whereas H 2 O 2 treatment modifies the surface of the photocatalyst with hydroxyl (–OH) groups and promotes CO 2 adsorption. High-resonance transmission electron microscopy, X-ray photoelectron spectroscopy, X-ray absorption near-edge structure, and extended X-ray absorption fine structure techniques were used to analyze the surface and chemical composition of the photocatalyst, while thermogravimetric analysis, CO 2 adsorption isotherm, and temperature programmed desorption study were performed to examine the significance of H 2 O 2 treatment in increasing CO 2 reduction activity. The optimized Ag 1.0 @Ru 1.0 -P25 photocatalyst performed excellent CO 2 reduction activity into CO, CH 4 , and C 2 H 6 with a ~95% selectivity of CH 4 , where the activity was ~135 times higher than that of pristine TiO 2 (P25). For the first time, this work explored the effect of H 2 O 2 treatment on the photocatalyst that dramatically increases CO 2 reduction activity.

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

Two‐Membrane Dual Non‐Aqueous/Aqueous Electrolyte Flow Cell Operation for Electrochemical Conversion of CO 2 to Methyl Formate

Recently, tandem cathodic reactions have been demonstrated in non-aqueous solvents to couple CO 2 reduction to a secondary reaction to create novel species that are not produced in aqueous CO 2 electrolysis. One reaction that can be performed with high selectivity and durability is the electrochemical conversion of CO 2 to formic acid and in-situ esterification with methanol to produce methyl formate. However, the translation to a high-performance flow electrolyzer is far from trivial, as the non-aqueous catholyte leads to reactor challenges including flooding the gas diffusion electrode. Here, in this study, a two-membrane flow electrolyzer with both anion and cation exchange membranes was used with flowing methanol catholyte and aqueous anolyte. This design prevented methanol from flooding the cathode, which was a pervasive limiting issue for electrolyzers with a single membrane. Methyl formate production at 42.9 % faradaic efficiency was achieved with pure methanol in a flow electrolyzer with stable performance beyond 80 min. However, low-water-content catholyte compositions also led to increased cell resistance and lower operating current densities. Thus, with the present ionomer materials there is a tradeoff between methyl formate selectivity and current density depending on water concentration, highlighting a need for new ionomers tailored for desirable non-aqueous solvents such as methanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Design of additively manufactured methanol conversion reactor for high throughput production

Additively manufactured methanol conversion reactor was designed and fabricated for high throughput fuel production while capturing carbon dioxide. Here, the reactor designed is part of large effort in integrating electrolyzer and catalytic reactor system. Processing in fabricating the steel, titanium, and nickel alloy reactors were optimized to improve the catalyst deposition process and reaction efficiency. Microstructure of the additively manufactured reactors were characterized. General design is utilized to improve the performance of the reactor while exploring the benefit of freeform in additive manufacturing.

08 HYDROGEN↗
DOE OSTI2024

Four–Terminal Perovskite–CdSeTe Tandem Solar Cells: From 25% toward 30% Power Conversion Efficiency and Beyond

Thin-film tandem photovoltaic (PV) technology has emerged as a promising avenue to enhance power conversion efficiency beyond the radiative efficiency limit of single-junction devices. Combining a tunable wide-bandgap perovskite cell with a commercially established narrow-bandgap cadmium selenium telluride (CdSeTe) cell in a comparatively easy-to-fabricate four-terminal (4-T) arrangement is a great step in that direction. Herein, the impact of the transparent back contact and the perovskite absorber bandgap on the performance of 4-T perovskite–CdSeTe tandem solar cells is investigated. 4-T perovskite–CdSeTe tandem device architecture with ≈25% efficiency is demonstrated and a feasible pathway is shown to improve the tandem efficiency to more than 30%. Furthermore, the results show that the integration of CdSeTe with perovskite in 4-T tandem PV configurations represents a significant advancement toward achieving higher efficiency and low-cost tandem PVs.

14 SOLAR ENERGY↗
DOE OSTI2021

Axion/hidden-photon dark matter conversion into condensed matter axion

The QCD axion or axion-like particles are candidates of dark matter of the universe. On the other hand, axion-like excitations exist in certain condensed matter systems, which implies that there can be interactions of dark matter particles with condensed matter axions. We discuss the relationship between the condensed matter axion and a collective spin-wave excitation in an anti-ferromagnetic insulator at the quantum level. The conversion rate of the light dark matter, such as the elementary particle axion or hidden photon, into the condensed matter axion is estimated for the discovery of the dark matter signals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

A Converse to Lieb–Robinson Bounds in One Dimension Using Index Theory

Abstract Unitary dynamics with a strict causal cone (or “light cone”) have been studied extensively, under the name of quantum cellular automata (QCAs). In particular, QCAs in one dimension have been completely classified by an index theory. Physical systems often exhibit only approximate causal cones; Hamiltonian evolutions on the lattice satisfy Lieb–Robinson bounds rather than strict locality. This motivates us to study approximately locality preserving unitaries (ALPUs). We show that the index theory is robust and completely extends to one-dimensional ALPUs. As a consequence, we achieve a converse to the Lieb–Robinson bounds: any ALPU of index zero can be exactly generated by some time-dependent, quasi-local Hamiltonian in constant time. For the special case of finite chains with open boundaries, any unitary satisfying the Lieb–Robinson bound may be generated by such a Hamiltonian. We also discuss some results on the stability of operator algebras which may be of independent interest.

Physics↗
DOE OSTI2023

Solar energy conversion by photosystem II: principles and structures

Photosynthetic water oxidation by Photosystem II (PSII) is a fascinating process because it sustains life on Earth and serves as a blue print for scalable synthetic catalysts required for renewable energy applications. The biophysical, computational, and structural description of this process, which started more than 50 years ago, has made tremendous progress over the past two decades, with its high-resolution crystal structures being available not only of the dark-stable state of PSII, but of all the semi-stable reaction intermediates and even some transient states. Here, we summarize the current knowledge on PSII with emphasis on the basic principles that govern the conversion of light energy to chemical energy in PSII, as well as on the illustration of the molecular structures that enable these reactions. The important remaining questions regarding the mechanism of biological water oxidation are highlighted, and one possible pathway for this fundamental reaction is described at a molecular level.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Ohm’s Law, the Reconnection Rate, and Energy Conversion in Collisionless Magnetic Reconnection

Magnetic reconnection is a ubiquitous plasma process that transforms magnetic energy into particle energy during eruptive events throughout the universe. Reconnection not only converts energy during solar flares and geomagnetic substorms that drive space weather near Earth, but it may also play critical roles in the high energy emissions from the magnetospheres of neutron stars and black holes. In this review article, we focus on collisionless plasmas that are most relevant to reconnection in many space and astrophysical plasmas. Guided by first-principles kinetic simulations and spaceborne in-situ observations, we highlight the most recent progress in understanding this fundamental plasma process. We start by discussing the non-ideal electric field in the generalized Ohm’s law that breaks the frozen-in flux condition in ideal magnetohydrodynamics and allows magnetic reconnection to occur. We point out that this same reconnection electric field also plays an important role in sustaining the current and pressure in the current sheet and then discuss the determination of its magnitude (i.e., the reconnection rate), based on force balance and energy conservation. This approach to determining the reconnection rate is applied to kinetic current sheets with a wide variety of magnetic geometries, parameters, and background conditions. We also briefly review the key diagnostics and modeling of energy conversion around the reconnection diffusion region, seeking insights from recently developed theories. Finally, future prospects and open questions are discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Photoelectrochemical materials for solar energy conversion

Research and development on semiconductors for applications in solar energy conversion has witnessed rapid growth over the past several decades. With the aim of producing chemical fuels from sunlight, intense research efforts have focused on the discovery of semiconductors with crystalline structures and chemical compositions that have the potential to satisfy the complex set of required photoelectrochemical properties. This chapter focuses on the foundational structure-property relationships of selected oxide and nitride semiconductors relevant to their uses as n-/p-type photoelectrodes and as photocatalysts. Their solid-state structures and compositions are described, with a special emphasis on strategies proven effective at targeting suitable band gaps with strong visible-light absorption, efficient charge separation and diffusion of charge carriers, and optimal band edge energies for driving surface redox reactions for water splitting.

O’Donnell, Shaun↗
DOE OSTI2021

Sequential oxidation-depolymerization strategies for lignin conversion to low molecular weight aromatic chemicals

Lignin is the largest source of bio-derived aromatic chemicals, and oxidative conversion of this polymeric material can generate valuable oxygenated aromatic compounds. Oxidative depolymerization of lignosulfonate feedstocks under alkaline conditions is used commercially for vanillin production. Recent studies have led to other oxidation methods that access different aromatic products from lignin in good yields. A particularly effective strategy that accesses some of the highest yields of aromatic monomers to date features a two-step process in which the oxidation of specific alcohol groups in lignin is followed by an oxidative, reductive, or redoxneutral step that cleaves the polymer into aromatic monomers and oligomers. Studies of model compounds have provided crucial mechanistic insights and contributed to the development of effective lignin depolymerization methods. Furthermore, this review provides a general overview of lignin depolymerization methods, followed by a survey of oxidation-depolymerization methods that access oxygenated aromatic monomers in good yields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Anodic electrocatalytic conversion of carboxylic acids on thin films of RuO 2 , IrO 2 , and Pt

The electrocatalytic upgrading of carboxylic acids, abundant biomass-derived molecules, remains a challenging task. In this paper, we report an electrocatalytic decarboxylation (ECDX) approach for the conversion of carboxylic acids into paraffins, olefins, and alcohols via (non-)Kolbe electrolysis on thin films (TFs). The ECDX rate, product selectivity, and current efficiency were potential and electrode dependent. For example, the ECDX activity of RuO 2 -TF was similar to that of Pt foil, but the selectivity to Kolbe products was lower on the former. RuO 2 -TF showed about five times higher rates for the oxygen evolution reaction than Pt foil, which resulted in lower current efficiency. The ECDX and O 2 evolution activities of IrO 2 -TF were potential dependent, but this electrode was selective to non-Kolbe products with low current efficiency (<10 %). This work highlights the performance of thin films as an alternative to bulk metals as anodes for oxidative upgrading of carboxylic acids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

In-situ construction of ceria-metal/titanate heterostructure with controllable architectures for efficient fuel electrochemical conversion

Construction of ceria-metal/titanate heterostructure via exsolution is a promising strategy to improve the catalytic activity of titanate perovskites and broaden their applications in various energy conversion scenarios. However, the species exsolved after reduction are limited to reducible metal cations, such as Ni, Co, Fe, and precious metals. Herein, we report a modified exsolution approach for co-exsolving active oxides and metal nanoparticles from a titanate perovskite, La 0.8 Ce 0.1 Ni 0.4 Ti 0.6 O 3-δ (LCeNT). We highlight strained facet-specific CeO 2 cubes can be grown on the support after an air-annealing process with their morphology tunable by varying annealing temperature, whilst exsolution of Ni nanoparticles form subsequently following chemical/electrical reduction. An electrolyte-supported SOFC utilizing CeO 2 -Ni@LCeNT anode achieves maximum power density of 642 mW cm -2 at 900 °C in H 2 (~3% H 2 O). Exceptional robustness of the heterostructure is illustrated after running the cell in CH 4 (~3% H 2 O) for 20 h. Here this work demonstrates an intriguing pathway to constructing stable and active ceria-metal/titanate heterostructure for energy applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mitigating municipal solid waste fouling in biofuel conversion via screw surface modifications

Here, municipal solid waste (MSW)'s 40–60 % carbon content makes it a feedstock for biofuel production via pyrolysis. One challenge in the conversion process is MSW fouling due to thermal decomposition. The accumulated deposit on the injection screw often leads to plugging and constriction. This study examined the morphology and composition of the MSW fouling deposit and conducted a thermal simulation to understand the temperature gradience of the injection screw. Surface modifications including smoothening and anti-adhesion coating were proposed for the injection screw to address the deposit problem. For evaluating the candidate mitigations, a bench-scale fouling test was developed with the gas environment, temperature, and sliding speed relevant to the contact interface between the MSW particles and the screw. Results suggested that a smoother screw surface could reduce the grip and a non-metallic coating with a lower surface energy could decrease adhesion, consequently leading to less fouling. Specifically, reducing the roughness from 2 to 0.6 and then to 0.2 μm proportionally decreased the amount of deposit, and the diamond-like-carbon, CrN, and NiCr–CrC composite coatings effectively hindered the fouling process. This study provides fundamental insights into the MSW fouling and proof-of-concept of potential mitigations through the screw surface modification.

09 BIOMASS FUELS↗
DOE OSTI2024

Machine learning-aided inverse design for biogas upgrading through biological CO 2 conversion

The biogas upgrading process through bioconversion of CO 2 to CH 4 by hydrogenotrophic methanogens is an attractive strategy for energy decarbonation. Many studies have optimized operational parameters to improve key performance indicators such as CH 4 % and H 2 utilization efficiency. However, inconsistent laboratory conditions make it challenging to compare results. Existing models for analyzing operating conditions can only assess the impact of individual conditions and lack the ability to simultaneously optimize multiple conditions. To address this, two XGBoost models were built with R 2 of 0.779 and 0.903 with data collected from literatures and were embedded into multi-objective partitive swarm optimization algorithm to optimal operating conditions. Predictions were compared with experimental validations under optimized conditions, revealing an 8.50% and 2.95% relative error in CH 4 % and H 2 conversion rate, respectively. This approach streamlines biogas upgrading processes, offering a data-driven solution to enhance efficiency and consistency in the pursuit of sustainable methane production.

Biogas upgrading↗
DOE OSTI2021

Coupled uptake and conversion of C 12 H 26 and NO on Pd/SSZ-13: Experiments and modeling

The uptake of NO in the presence of C 12 H 26 (dodecane) and H 2 O over a Pd/SSZ-13 washcoated Passive NOx Adsorber (PNA) monolith is reported. When a co-feed containing C 12 H 26 and NO is supplied to an unsaturated (with C 12 H 26 ) sample, the NO uptake is unaffected but during the subsequent temperature ramp the release of trapped NO is delayed from 175°C to over 220°C. The release delay is beneficial for PNA performance as the primary NO x aftertreatment technology, Selective Catalytic Reduction (SCR), is not operated below 200°C. However, pre-saturation of C 12 H 26 followed by the same NO and C 12 H 26 co-feed results in a decrease in the NO uptake compared to the NO-only feed. We conjecture that C 12 H 26 pre-adsorbed on the exterior surface of the sample blocks NO access to the pores, decreasing the number of available sites for NO uptake. Oxidation of C 12 H 26 leads to the generation of partial oxidation product CO at lower temperatures (<250°C) and deep oxidation product CO 2 at higher temperatures. Carbon monoxide binds strongly to Pd sites with NO and can delay NO release. A Pd/SSZ-13 washcoated monolith model developed in an earlier study [Ambast et al., Appl. Catal. B. Environmental (2021)] is upgraded to include C 12 H 26 storage, release, and conversion. Through a systematic combination of judicious experiments, model tuning, and validation, we provide evidence for the underlying NO uptake and release mechanisms in the presence of C 12 H 26 .

42 ENGINEERING↗
DOE OSTI2021

Effect of operating parameters on H 2 /CO 2 conversion to methanol over Cu-Zn oxide supported on ZrO 2 polymorph catalysts: Characterization and kinetics

Kinetic aspects of the operating parameters for the catalytic conversion of H 2 /CO 2 to methanol over two novel catalysts were evaluated to understand the effect of the polymorphic ZrO 2 phase composed of Cu 0/+ -ZnO sites at the atomic level and its impact on the reaction mechanism. The catalysts were characterized by in situ and ex-situ XRD, N 2 adsorption/desorption isotherms, FRX, TPR, TPD-N 2 O, in situ XANES, TPD-CO 2 , and in situ DRIFTS techniques. The influence of different reaction variables such as the GHSV, temperature, pressure, and H 2 /CO 2 ratio were studied using a fixed bed continuous plug flow reactor. The Cu-ZnO catalyst supported on the tetragonal zirconia polymorph exhibited the highest methanol yield due to the lower activation energy when compared to the catalyst with a greater amount of the monoclinic phase. In addition, the catalysts were reused for 8 cycles of 6 hours to evaluate their stability, which can translate into lower costs for large-scale methanol production. As a result, the estimation of the kinetic parameters over Cu-Zn oxide supported on ZrO 2 polymorphs was significant for understanding the reaction mechanism, as well as to provide a pathway for scaling-up of the process.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Toward Rational Design of Supported Vanadia Catalysts of Lignin Conversion to Phenol

In sustainable chemical engineering, catalytic upgrading of lignocellulosic biomass has recently gained attention for producing renewable platform chemicals. To achieve maximal biomass utilization, upgrading the underutilized lignin components is essential. Among various catalysts for lignin upgrading, supported vanadia (V2O5) catalysts are promising because of their cost-effectiveness and tunability of either dopant metals or catalyst supports. Here, computational studies are conducted to derive rational design guidelines of supported V2O5 catalysts for accomplishing the high catalytic activity of lignin upgrading to phenol, a key compound for producing bioplastics and biofuel blendstocks. Guaiacol was used as the model compound since it comprises the highest portion of depolymerized lignin. Computational mechanistic studies for the catalytic guaiacol conversion to phenol were performed for the V2O5 catalysts on Titania (TiO2) and silica (SiO2) to explain higher experimental phenol yields on V2O5/SiO2 than V2O5/TiO2. The hydrogen migration from the methoxy group to the aryl ring was identified as a rate-determining step, and the overall activation energies on the two catalysts were compared. A structural analysis was carried out for the catalysts and rate-determining transition states to gain further insights from mechanistic studies. It was concluded that the tilt angle of the aryl group in the hydrogen migration transition state is a key descriptor determining the catalytic activity of phenol formation. These features correlate well with activation energies and experimental phenol yields, indicating that they provide design guidelines for supported metal catalysts for lignin upgrading before experiments.

BIOMASS FUELS,INORGANIC, ORGANIC, PHYSICAL, AND AN↗
DOE OSTI2022

Coupling AFEX and steam-exploded sugarcane residue pellets with a room temperature CIIII-activation step lowered enzyme dosage requirements for sugar conversion

In this study, the potential integration of steam explosion (StEx) and ammonia fiber expansion (AFEX) with existing sugar/ethanol mills to form decentralized pre-processing depots was explored. Both StEx and AFEX pretreatment facilitated the production of sugarcane bagasse (SCB) and cane leaf matter (CLM) pellets with significantly higher bulk density, mechanical durability, and hydrophobicity relative to their untreated biomass pellet controls. However, ethanol production from standalone StEx and AFEX-treated SCB and CLM pellets required enzyme dosages greater than 21 mg/g glucan to achieve enzymatic hydrolysis sugar yields of 75% and ethanol titres greater than 40 g.L -1 . Coupling AFEX-treated SCB or CLM pellets with a room temperature CIII I -activation step using liquid ammonia lowered enzyme dosage requirements by more than 50% without affecting ethanol titers and production yields (greater than300 L per Mg residual dry matter raw dry biomass (RDM)). In contrast, treating StEx-treated pellets with CIIII-activation using liquid ammonia did not result in similar enzyme dosage reductions, due to pseudo-lignin formation, leading to enzyme deactivation and/or lignin blockage that retarded enzymatic hydrolysis at low enzyme dosages. A gross energy conversion assessment revealed that low enzyme dosage (3-4 mg enzyme/g RDM) ethanol and electricity co-production from AFEX and CIII I -activated SCB and CLM can recover up to 73% of the energy in the untreated biomass, compared to 54% recovered by StEx and CIII I -activation. The results from this work suggest that StEx or AFEX based pre-processing depots can produce dense and mechanically durable biomass pellets. The AFEX-treated pellets can be easily upgraded using a room temperature CIII I -activation step at the biorefinery to significantly reduce bioconversion enzymes.

42 ENGINEERING↗