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At least 1,081 records · Page 60
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Characterization of ferredoxins involved in electron transfer pathways for nitrogen fixation implicates differences in electronic structure in tuning 2[4Fe 4S] Fd activity

Ferredoxins (Fds) are small proteins which shuttle electrons to pathways like biological nitrogen fixation. Physical properties tune the reactivity of Fds with different pathways, but knowledge on how these properties can be manipulated to engineer new electron transfer pathways is lacking. Recently, we showed that an evolved strain of Rhodopseudomonas palustris uses a new electron transfer pathway for nitrogen fixation. This pathway involves a variant of the primary Fd of nitrogen fixation in R. palustris, Fer1, in which threonine at position 11 is substituted for isoleucine (Fer1 T11I ). To understand why this substitution in Fer1 enables more efficient electron transfer, we used in vivo and in vitro methods to characterize Fer1 and Fer1 T11I . Electrochemical characterization revealed both Fer1 and Fer1 T11I have similar redox transitions (–480 mV and – 550 mV), indicating the reduction potential was unaffected despite the proximity of T11 to an iron-sulfur (Fe—S) cluster of Fer1. Additionally, disruption of hydrogen bonding around an Fe—S cluster in Fer1 by substituting threonine with alanine (T11A) or valine (T11V) did not increase nitrogenase activity, indicating that disruption of hydrogen bonding does not explain the difference in activity observed for Fer1 T11I . Electron paramagnetic resonance spectroscopy studies revealed key differences in the electronic structure of Fer1 and Fer1 T11I , which indicate changes to the high spin states and/or spin-spin coupling between the Fe—S clusters of Fer1. Finally, our data implicates these electronic structure differences in facilitating electron flow and sets a foundation for further investigations to understand the connection between these properties and intermolecular electron transfer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Coupled Hydrodynamic-Geomechanical Modelling of CO2-WAG Field Development at Farnsworth Unit: A Case Study

Abstract The SWP project is located in a mature waterflood undergoing conversion to CO2-WAG operations at Farnsworth, Texas, USA. Utilized CO2 is anthropogenic, sourced from a fertilizer and an ethanol plant. Major project goals are optimizing the storage/production balance, ensuring storage permanence, and developing best practices for CCUS. This paper provides a review of work performed toward development of a 3D coupled Mechanical Earth Model (MEM) for use in assessment of caprock integrity, fault reactivation potential, and evaluation of stress dependent permeability in reservoir forecasting. Mechanical property estimates computed from geophysical logs at selected wellbores were integrated with 3D seismic elastic inversion products to create a 3D "static" mechanical property model sharing the same geological framework as the existing reservoir simulation model including 3 major faults. Stresses in the MEM were initialized from wellbore stress estimates and reservoir simulation pore pressures. One way and two way coupled simulations were performed using a compositional hydrodynamic flow model and geomechanical solvers. Coupled simulations were performed on history matched primary, secondary (waterflood), and tertiary (CO2 WAG) recovery periods, as well as an optimized WAG prediction period. These simulations suggest that the field has been operating at conditions which are not conducive to either caprock failure or fault reactivation. Two way coupled simulations were performed in which permeability was periodically updated as a function of volumetric strain using the Kozeny-Carmen porosity-permeability relationship. These simulations illustrate the importance of frequent permeability updating when recovery scenarios result in large pressure changes such as in field re-pressurization through waterflood after a long primary depletion recovery period. Conversely, production forecasting results are less sensitive to permeability update frequency when pressure cycles are short and shallow as in WAG cycles. This paper describes initial work on development of a mechanical earth model for use in assessment of geomechanical risks associated with CCUS operations at FWU. The emphasis of this work is on integration of available geomechanical data for creation of the static mechanical property model. Preliminary coupled hydro-mechanical simulations are presented to illustrate some of the key diagnostic output from coupled simulations which will be used in later work for in depth evaluation of specific risk factors such as induced seismicity and caprock integrity.

02 PETROLEUM↗
DOE OSTI2022

Respiration regimes in rivers: Partitioning source–specific respiration from metabolism time series

Respiration in streams is controlled by the timing, magnitude, and quality of organic matter (OM) inputs from internal primary production and external fluxes. Here, we estimated the contribution of different OM sources to seasonal, annual, and event-driven characteristics of whole-stream ecosystem respiration (ER) using an inverse modeling framework that accounts for possible time-lags between OM inputs and respiration. We modeled site-specific, dynamic OM stocks contributing to ER: autochthonous OM from gross primary production (GPP); allochthonous OM delivered during flow events; and seasonal pulses of leaf litter. OM stored in the sediment and dissolved organic matter (DOM) transported during baseflow were modeled as a stable stock contributing to baseline respiration. We applied this modeling framework to five streams with different catchment size, climate, and canopy cover, where multi-year time series of ER and environmental variables were available. Overall, the model explained between 53% and 74% of observed ER dynamics. Respiration of autochthonous OM tracked seasonal peaks in GPP in spring or summer. Increases in ER were often associated with high-flow events. Respiration associated with litter inputs was larger in smaller streams. Time lags between leaf inputs and respiration were longer than for other OM sources, likely due to lower biological reactivity. Model estimates of source-specific ER and OM stocks compared well with existing measures of OM stocks, inputs, and respiration or decomposition. Our modeling approach has the potential to expand the scale of comparative analyses of OM dynamics within and among freshwater ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

RELAP5-3D modelling of the HTTR-GT/H 2 secondary system and turbomachinery

High Temperature Gas-cooled Reactors (HTGRs) can be used for the cogeneration of electricity and hydrogen. The JAEA-operated High-Temperature engineering Test Reactor (HTTR-GT/H 2 ) is exploring using the reactor for electricity and hydrogen production. Here, a RELAP5-3D model of the HTTR-GT/H 2 secondary system has been developed using design information. The various components and heat exchangers in the secondary system were investigated, modified, and improved where applicable. With these changes made, the model was run, and the results were compared to the design conditions. The results for the sole-power generation mode were shown to fit the design conditions very well. The largest temperature difference was on the order of 7 K, and the largest pressure difference was on the order of 0.05 MPa. The results for the hydrogen cogeneration mode did not fit the design conditions as well as the other case. The largest temperature difference was about 39 K and the largest pressure difference was about 0.27 MPa at the compressor outlet. The larger differences for the hydrogen cogeneration mode are attributed to the various complex components and the flow being split in the secondary loop. A transient reduction in heat removal capability of the secondary system was investigated. Reactor temperatures were predicted to rise as a result. The core reactivity response due to this increase in temperature is investigated and is expected to add negative reactivity to the reactor.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

The influence of particle size on the fluid dynamics of a laser-induced plasma

The interaction of a laser-induced shock wave with nanoparticles and microparticles of aluminum oxide is investigated through experiments and modeling. The chemistry and physics of the interaction between the particles and plasma generated from laser ablation shows similarities and discrete differences for the two particle sizes. For both particle sizes, early stage (< 10 μs) ionization was dominant and evidenced by higher concentrations of Al II. While both sizes exhibit ionization over the same duration, the intensity of emission was greater for nanoparticles indicating greater concentrations of ionized species. Moreover, the dispersion of species was notably more elongated for microparticles while radial dispersion was more pronounced for nanoparticles with elevated drag forces. At later stages (i.e., > 10 μs), oxidation reactions were dominant for both particle sizes, but the same distinctions in flow field were observed and attributed to particle drag. In all stages of interaction, microparticles expand axially with less drag that suppresses their radial expansion. As a result, the dispersion of reactive species was mapped over an up to 80% larger area for nanoparticles relative to microparticles. Results shown here can be applied toward advancing experimental diagnostics and particle-shock wave modeling and simulation efforts for energetic materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Final Report - Impact of Microstructure on the Containment and Migration of CO 2 in Fractured Basalts

The overall objective of the project was to advance the scientific and technical understanding of fracture microstructure on the flow and mineralization of CO 2 injected into fractured basalt. The project combined bench-scale CO 2 -water-rock testing, geochemical characterization of rock cores, and advanced characterization of the evolution of fracture structure and carbon trapping mechanisms. A series of natural and artificial basalts were acquired and characterized for use in experiments. High pressure and high temperature experiments were performed in both batch modes and in flow-through systems. The dissolution of silicate minerals in the basalts was tracked, and the timing, identity and location of carbonate minerals that trap that added CO 2 were determined. A reactive transport model was developed that generated simulations that were consistent with the major trends in the experimental data. Novel X-ray computed tomography and nuclear magnetic resonance tools were developed as part of the project. The project found that the formation of carbonate minerals in basalts subjected to injection of CO 2 -rich aqueous solutions can be rapid and extensive. The mineral trapping rate and capacity of porous basalt is much greater than that of sandstone reservoirs. Geochemical gradients that develop upon the exposure of basalt to CO 2 -rich aqueous solutions lead to spatial localization of carbonate minerals in confined environments (e.g., narrow fractures, dead-end fractures, and vesicles). While carbonate minerals form in dead-end fractures, they do not form in ways that inhibit subsequent carbonation of the basalt.

58 GEOSCIENCES↗
NASA NTRS2001

Lessons Learned from the Construction of Upgrades to the NASA Glenn Icing Research Tunnel and Re-activation Testing

Major upgrades were made in 1999 to the 6- by 9-Foot (1.8- by 2.7-m) Icing Research Tunnel (IRT) at the NASA Glenn Research Center. These included replacement of the electronic controls for the variable-speed drive motor, replacement of the heat exchanger, complete replacement and enlargement of the leg of the tunnel containing the new heat-exchanger, the addition of flow-expanding and flow-contracting turning vanes upstream and downstream of the heat exchanger, respectively, and the addition of fan outlet guide vanes (OGV's). This paper presents an overview of the construction and reactivation testing phases of the project. Important lessons learned during the technical and contract management work are documented.

Sheldon, David W.↗
NASA NTRS2016

Aerospace Applications of Non-Equilibrium Plasma

Nonequilibrium plasma/non-thermal plasma/cold plasmas are being used in a wide range of new applications in aeronautics, active flow control, heat transfer reduction, plasma-assisted ignition and combustion, noise suppression, and power generation. Industrial applications may be found in pollution control, materials surface treatment, and water purification. In order for these plasma processes to become practical, efficient means of ionization are necessary. A primary challenge for these applications is to create a desired non-equilibrium plasma in air by preventing the discharge from transitioning into an arc. Of particular interest is the impact on simulations and experimental data with and without detailed consideration of non-equilibrium effects, and the consequences of neglecting non-equilibrium. This presentation will provide an assessment of the presence and influence of non-equilibrium phenomena for various aerospace needs and applications. Specific examples to be considered will include the forward energy deposition of laser-induced non-equilibrium plasmoids for sonic boom mitigation, weakly ionized flows obtained from pulsed nanosecond discharges for an annular Hall type MHD generator duct for turbojet energy bypass, and fundamental mechanisms affecting the design and operation of novel plasma-assisted reactive systems in dielectric liquids (water purification, in-pipe modification of fuels, etc.).

Nonequilibrium Plasma↗
DOE OSTI2021

System Modeling of the HTTR and Economic Dispatch Model of the Secondary System

High Temperature Gas-cooled Reactors (HTGRs) can be used for the generation of electricity and their process heat can be used to improve the efficiency of chemical processes such as hydrogen production. The JAEA-operated High-Temperature engineering Test Reactor (HTTR-GT/H2) is exploring using the reactor for electricity and hydrogen production. A RELAP5-3D model of the HTTR-GT/H2 secondary system has been developed using design information. The various components and heat exchangers in the secondary system were modeled and results were compared to the design conditions. The results for the sole-power generation mode were shown to fit the design conditions very well. The largest temperature difference was on the order of 7 K, and the largest pressure difference was on the order of 0.05 MPa. The results for the hydrogen cogeneration mode did not match the design conditions nearly as well. The largest temperature difference was about 39 K and the largest pressure difference was about 0.27 MPa at the compressor outlet. The larger differences for the hydrogen cogeneration mode are attributed to the various complex components and the flow being split in the secondary loop. A transient reduction in heat removal capability of the secondary system was investigated. Reactor temperatures are anticipated to rise as a result. The core reactivity response due to this increase in temperature is investigated and is expected to add negative reactivity to the reactor. An economic dispatch model was developed for a nuclear-driven iodine-sulfur cycle system to determine hydrogen sale prices that would make such a system profitable. The study focuses on the development of the economic model and the role that input data plays on final calculated values. It was found that the input electricity prices, whether using historical data or a host of synthetic time histories, produce significantly different breakeven hydrogen sale prices. As such, great care should be used in these economic dispatch analyses to select reasonable input assumptions.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2017

Toward Improved Catholyte Materials for Redox Flow Batteries: What Controls Chemical Stability of Persistent Radical Cations?

We report catholyte materials are used to store positive charge in energized fluids circulating through redox flow batteries (RFBs) for electric grid and vehicle applications. Energy-rich radical cations (RCs) are being considered for use as catholyte materials, but to be practically relevant, these RCs (that are typically unstable, reactive species) need to have long lifetimes in liquid electrolytes under the ambient conditions. Only few families of such energetic RCs possess stabilities that are suitable for their use in RFBs; currently, the derivatives of 1,4- dialkoxybenzene look the most promising. In this study, we examine factors that define the chemical and electrochemical stabilities for RCs in this family. To this end, we engineered rigid bis-annulated molecules that by design avoid the two main degradation pathways for such RCs, viz. their deprotonation and radical addition. The decay of the resulting RCs are due to the single remaining reaction: O-dealkylation. We establish the mechanism for this reaction and examine factors controlling its rate. In particular, we demonstrate that this reaction is initiated by the nucleophile attack of the counter anion on the RC partner. The reaction proceeds through the formation of the aroxyl radicals whose secondary reactions yield the corresponding quinones. The O-dealkylation accelerates considerably when the corresponding quinone has poor solubility in the electrolyte, and the rate depends strongly on the solvent polarity. Finally, our mechanistic insights suggest new ways of improving the RC catholytes through molecular engineering and electrolyte optimization.

25 ENERGY STORAGE↗
DOE OSTI2016

Reactivity from excited state {sup 4}FeO{sup +} + CO sampled through reaction of ground state {sup 4}FeCO{sup +} + N{sub 2}O

The kinetics of the FeCO{sup +} + N{sub 2}O reaction have been studied at thermal energies (300–600 K) using a variable temperature selected ion flow tube apparatus. Rate constants and product branching fractions are reported. The reaction is modestly inefficient, proceeding with a rate constant of 6.2 × 10{sup −11} cm{sup 3} s{sup −1} at 300 K, with a small negative temperature dependence, declining to 4.4 × 10{sup −11} cm{sup 3} s{sup −1} at 600 K. Both Fe{sup +} and FeO{sup +} products are observed, with a constant branching ratio of approximately 40:60 at all temperatures. Calculation of the stationary points along the reaction coordinate shows that only the ground state quartet surface is initially sampled resulting in N{sub 2} elimination; a submerged barrier along this portion of the surface dictates the magnitude and temperature dependence of the total rate constant. The product branching fractions are determined by the behavior of the remaining {sup 4}OFeCO{sup +} fragment, and this behavior is compared to that found in the reaction of FeO{sup +} + CO, which initially forms {sup 6}OFeCO{sup +}. Thermodynamic and kinetic arguments are used to show that the spin-forbidden surface crossing in this region is efficient, proceeding with an average rate constant of greater than 10{sup 12} s{sup −1}.

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

Advancing a Watershed Hydro-Biogeochemical Theory: Linking Water Travel Time and Reaction Rates Under Changing Climate

The major goal of the project is to answer the question how and to what degree does a warming climate alter hydrological functioning and (biogeochemical and chemical weathering) reaction rates at the watershed scale? In particular, how does hydrological functioning (water storage, flow paths, and travel time) change responding to a warming climate? What are the corresponding alterations in biogeochemical and chemical weathering rates at the watershed scale? What is the general watershed-scale reaction rate law that causally links reaction rates to metrics of hydrological functioning that are determined by external hydroclimatic conditions and internal watershed structure characteristics? To answer these questions, we have used field measurements and reactive transport modeling. We have found that: 1) stream chemistry has altered tremendously in warmer years; 2) In this water-limited environment, hydrology is the dominant driver for soil respiration and carbon lateral export at the watershed scale; 3) deeper carbon respiration plays an essential role in regulating the patterns of stream carbon in low and high flow conditions, and deeper groundwater will become increasingly important as warming intensifies. This indicates in mountain streams, a warming climate will modify not only the timing and magnitude of streamflow as expected, but also the chemistry and quality of stream water.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

The importance of ion kinetic energy for interference removal in ICP-MS/MS

Here, the effect of ion kinetic energy on gas phase ion reactivity with ICP-MS/MS was investigated in order to explore tuning strategies for interference removal. The collision/reaction gases CO 2 , N 2 O and O 2 were used to observe the ion product distribution for 48 elements using an Agilent tandem ICP-MS (ICP-MS/MS) as a function of reaction gas flow rate (pressure) and ion kinetic energy. The kinetic energy of the incident ion was varied by adjusting the octopole bias (V oct ). The three gases all form oxides (MO + ) as the primary product with differing reaction enthalpies that result in distinct differences in the ion energies required for reaction with product ion distributions that vary with Voct. Consequently, by varying the ion kinetic energy (i.e., V oct ), differences in interference reactivity can be used to achieve maximum separation. Three practical application examples were reported to demonstrate how the ion kinetic energy can be varied to achieve the ideal ion product distribution for interference resolution: CO 2 for the removal of 238 U in Pu analyses, CO 2 for the removal of 40 Ar 16 O vs. 56 Fe, and O 2 for the removal of Sm in Eu analyses, analogous to Pu/Am. The results demonstrate how the starting ion energy defined by V oct is an important factor to fully leverage the utility of any given reaction gas to remove interferences in the mass spectrum using ICP-MS/MS.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Effects of flow on uranium speciation in soils impacted by acidic waste fluids

Radioactive acidic liquid waste is a common byproduct of uranium (U) and plutonium (Pu) enrichment and recycling processes whose accidental and planned release has led to a significant input of U into soils and sediments across the world, including at the U.S. DOE's Hanford site (WA, USA). Because of the particularly hazardous nature of U, it is important to predict its speciation when introduced into soils and sediments by acidic waste fluids. Of fundamental importance are the coupled effects of acid-driven mineral transformation and reactive transport on U speciation. To evaluate the effect of waste-fluid residence time and co-associated dissolved phosphate concentrations on U speciation in impacted soils and sediments, uncontaminated surface materials (from the Hanford Site) were reacted with U-containing synthetic acidic waste fluids (pH 2) amended with dissolved phosphate concentrations in both batch (no flow) and flow-through column systems for 7–365 days. By comparing dissolved U behavior and solid phase speciation as a function of flow regimen, we found that the availability of proton-promoted dissolution products (such as Si) to sequester U into uranyl silicates was dependent on waste fluid-sediment contact time as uranyl silicates were not detected in short contact time flow-through systems but were detected in no-flow, long contact time, reactors. Moreover, the dominance of uranyl phosphate as neoprecipitate U scavenger (principally in the form of meta-ankoleite) in phosphate amended systems confirmed the importance of phosphate amendments for an efficient sequestration of U in the soils and sediments. Overall, our experiments suggest that the formation of uranyl silicates in soils impacted by acidic waste fluids is likely to be limited unless reaction products are allowed to accumulate in soil pores, highlighting the importance of investigating soil U speciation in flow-through, transport-driven systems as opposed to no-flow, batch systems. Finally, this study provides insights into uranium speciation and its potential changes under acidic conditions for better prediction of risks and subsequent development of efficient remediation strategies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1991

Three-dimensional calculation of the mixing of radial jets from slanted slots with a reactive cylindrical crossflow

A numerical model that calculates the 3D chemically reacting flowfield in an experimental low emission combustor is described. The ICEd-ALE finite volume computational methodology is employed in this study. Radial jets issuing from slanted slots interact with a cylindrical axially flowing mainstream to produce a bulk swirl velocity downstream of the slot region. The swirl pattern at a given axial station is composed of a clockwise rotating region near the wall and a counterclockwise rotating region extending from the combustor centerline. The jet radial penetration and downstream swirl velocity axial development are shown to depend principally on the jet-to-mainstream momentum flux ratio.

Winowich, N. S.↗
DOE OSTI2016

Chemical looping coal gasification with calcium ferrite and barium ferrite via solid--solid reactions

Coal gasification to produce synthesis gas by chemical looping was investigated with two oxygen carriers, barium ferrite (BaFe2O4) and calcium ferrite (CaFe2O4). Thermo-gravimetric analysis (TGA) and fixed-bed flow reactor data indicated that a solid–solid interaction occurred between oxygen carriers and coal to produce synthesis gas. Both thermodynamic analysis and experimental data indicated that BaFe2O4 and CaFe2O4 have high reactivity with coal but have a low reactivity with synthesis gas, which makes them very attractive for the coal gasification process. Adding steam increased the production of hydrogen (H2) and carbon monoxide (CO), but carbon dioxide (CO2) remained low because these oxygen carriers have minimal reactivity with H2 and CO. Therefore, the combined steam–oxygen carrier produced the highest quantity of synthesis gas. It appeared that neither the water–gas shift reaction nor the water splitting reaction promoted additional H2 formation with the oxygen carriers when steam was present. Wyodak coal, which is a sub-bituminous coal, had the best gasification yield with oxygen carrier–steam while Illinois #6 coal had the lowest. The rate of gasification and selectivity for synthesis gas production was significantly higher when these oxygen carriers were present during steam gasification of coal. The rates and synthesis gas yields during the temperature ramps of coal–steam with oxygen carriers were better than with gaseous oxygen.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2018

Platelet-derived growth factor receptor alpha (PDGFRα) is overexpressed in NK/T-cell lymphoma and mediates cell survival

Nasal-type natural killer/T-cell lymphoma (NKTCL) is a subtype of non-Hodgkin lymphoma (NHL) that is clinically aggressive and has a poor prognosis. Platelet-derived growth factor receptors (PDGFRs) and their ligands (PDGFs) play important roles in angiogenesis, cancer cell proliferation, survival, migration and poor prognosis in various tumours. However, the significance of PDGFRs in NKTCL remains unknown. Herein, the present study aimed to investigate the important role of PDGFRα in pathogenesis, progression and prognisis of NKTCL. Firstly, we performed immunohistochemical staining, qRT-PCR and western blotting to determine PDGFRα expression in formalin-fixed, paraffin-embedded tissue sections from 78 NKTCL cases and in cell lines. Secondly, correlations between PDGFRα expression and NKTCL clinical parameters and prognosis were analysed. Moreover, a biological assessment of PDGFRα blockade in two NKTCL cell lines was conducted through proliferation assay, cell-cycle evaluation and apoptosis detection by flow cytometry analyses. Furthermore, we detected in vivo activity of imatinib in mouse model of NKTCL. We found that the expression of PDGFRα was significantly higher in NKTCL tissues compared to the reactive lymphoid hyperplasia of the nasopharynx (P = 0.028). High PDGFRα expression was strongly associated with a high LDH level (P = 0.028) and III-IV stage (P = 0.013). NKTCL patients with high PDGFRα expression displayed a reduced median overall survival time and progression-free survival time when compared with those with low PDGFRα expression (P = 0.011, P = 0.005, respectively). Cox multivariate analysis showed that III-IV stage (P = 0.024) and high PDGFRα expression (P = 0.003) were independent prognostic factors in NKTCL patients. Biological assessment assays in two NKTCL cell lines revealed that a specific PDGFR antagonist, imatinib, inhibited cell viability, blocked cell cycle progression at G0/G1 stage and induced apoptosis. Similarly, the in vivo assay showed that imatinib delayed mouse model tumour growth. In conclusion, NKTCL tumour cells have prominent PDGFRα expression, which can serve as a candidate prognostic marker. PDGFR antagonists have significant biological effect on NKTCL and may be useful therapeutic agents for treatment of NKTCL.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Reaction Pathways over ZnZrO 2 -Based Catalysts and Catalytic Sorbents

Reactive capture and conversion (RCC) is a process intensification approach that integrates CO 2 capture and hydrogenation within a single unit, removing the CO 2 purification and storage steps of traditional process flow schemes. This alters the catalytic step from a traditional steady-state (SS) flow process to a transient capture and conversion cycle, which could lead to product distributions distinct from those observed in conventional SS experiments. Such differences are investigated in the combined capture and hydrogenation of carbon dioxide to methanol over a ZnZrO 2 catalyst and a ZnZrO 2 + NaNO 3 /Mg 3 AlO x catalytic sorbent (CS) using fixed-bed kinetic measurements, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS), and steady-state isotopic transient kinetic analysis-DRIFTS (SSITKA-DRIFTS). Under SS conditions, ZnZrO 2 produced methanol through sequential hydrogenation of HCOO* and CH 3 O* intermediates. On the contrary, CO was attributed primarily to CO 2 dissociation at oxygen vacancies, as supported by isotopic shifts and measured reaction orders. For the CS, isotopic switching experiments suggested that monodentate carbonate species (CO 3 2− , abbreviated as m-CO 3 2− ) act as active intermediates that can be hydrogenated to HCOO* and subsequently to CH 3 O. Under RCC conditions, in situ DRIFTS and isotopic experiments reveal that m-CO 3 2− species formed during the CO 2 capture step follow two competing routes upon H 2 exposure: (i) direct hydrogenation to methane on the sorbent domain or (ii) migration of m-CO 3 2− to the ZnZrO 2 domain, where they are hydrogenated to methanol through the HCOO pathway. Overall, RCC enables carbonate hydrogenation routes not observed under SS cofeed conditions. Thus, the reaction pathways and rates during RCC can be different from operation under conventional SS conditions, and the product distribution is determined here by competition between carbonate hydrogenation on sorbent sites and migration to ZnZrO 2 for methanol synthesis.

CCUS↗