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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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

Spectral identification of chemisorbed CO2 and application to Mars analog materials

The goal of this work is to identify the spectral signature of chemisorbed CO2, to test the efficacy of carbonate formation on Mars-analog materials via CO2 chemisorption, and to identify the surface-chemical characteristics of good chemisorbents, with the intent of assessing the possible geochemical importance of CO2 chemisorption as a quasipermanent CO2 sink in the Martian environment. Our approach is to search for infrared spectral bands that result from chemisorption of CO2 molecules onto chemical reagents and Mars-analog materials, and to identify the salient differences in adsorbents that favor strong, permanent CO2 chemisorption. The total amount of CO2 in the early Martian atmosphere, and consequent surface temperatures, are unknown. A CO2 greenhouse may not have been an adequate mechanism under any circumstances; however, it if were, then most of that CO2 must still be in the near-surface environment; no escape mechanism that could remove it after the decline of channeling has been identified. The only plausible reservoir is carbonate, and there are various remote sensing techniques that can be used to search for it. We are investigating CO2 chemisorption as a permanent CO2 sink, and to aid in interpretation of remotely sensed IR spectra of Mars. A common effect reported in CO2 adsorption studies is the formation of a layer of carbonate or bicarbonate anions on adsorbents that have OH- groups available on their surfaces. Inorganic hydroxyls occur on phyllosilicates, amorphous silicates, metal oxides and hydroxides; it is the most abundant and reactive surface functional group on the surfaces of terrestrial silicates. The process responsible for the reaction is chemisorption. Chemisorption is distinguished from physical adsorption in that there is a transfer of electrons between species, and the formation of a chemical bond. The heat of chemisorption is typically of the same order as heats of chemical reaction (i.e., a few hundred to a few thousand kJ/mole), as opposed to heats of physical adsorption (a few kJ per mole). Chemisorption is an activated process that is promoted by an increase in temperature - quite the opposite of physical adsorption. Chemisorption is not reversible in the sense that physical adsorption is.

Zent, A. P.↗
DOE OSTI2022

Characterization of CO2 Binding on Alkaline Metal Oxide Sorbents and DFMs for Combined Capture and Conversion

As the world endures environmental crises associated with climate change and the rise of atmospheric CO2 concentrations from anthropogenic CO2 emission, carbon capture and utilization (CCU) technologies are increasingly necessary. Reactive carbon capture (RCC) technologies, in which capture and conversion of CO2 occur in a single reactor, are more energetically and economically attractive by avoiding the need to purify, compress, and transport the captured CO2. To this end, the development of dual function materials (DFM) that enable CO2 capture and conversion to useful C1 products, namely (1) methane, (2) CO, and (3) methanol, are attractive near-term targets for commercial CCU processes for renewable fuels and chemicals. DFM are composed of sorbents and catalysts co-dispersed on the same high surface area carrier. The sorbent component allows for selective capture of CO2 from a gas stream and the catalyst component subsequently performs the in-situ conversion of the adsorbed CO2 upon introduction of a reactive gas (typically H2). The survey of DFM formulations reveals a variety of sorbent+catalyst combinations of interest. There is, however, a lack of depth in fundamental understanding of how the CO2 binds to these materials and how the subsequent reaction mechanisms are affected, which are critical features for the development of next-generation materials with improved performance. To this end, we will describe in this work the CO2 binding characteristics of established and/or new DFM and their sorbent-only counterparts. The surface CO2 binding mechanism and capture capacity will be probed using techniques such as in-situ DRIFTS, operando TGA, and CO2 chemisorption.

alkaline oxides↗
DOE OSTI2023

Deep Learning Potential For Investigation of Chemical Conversion of CO2 at Air-Reactive Deep Eutectic Solvent Interface

Capturing CO2 from air is urgent to battle against the climate change. Traditional CO2 capture by alkaline solution or aqueous amine has high regeneration cost, equipment corrosion, and amine leakage. Deep eutectic solvents (DESs) are promising alternatives with low corrosion, non-toxicity, and biodegradable nature. Functionalized DESs can capture and convert CO2 at low partial pressures. Developing reactive DESs for efficient CO2 capture needs a foundational understanding of the reaction-transport coupling of CO2 at the air-DES interface. In this study, we develop a deep learning potential (DLP) to investigate the absorption and reaction of CO2 at the air-DES interface (DES: 1-ethyl-3-methylimidazolium 2-cyanopyrrolide ([Emim][2-CNpyr]) and ethylene glycol (EG)). The DLP model allows us to simulate chemical reactions at a lower computational cost with ab initio accuracy. By analyzing reaction free energy surfaces, molecular interactions among CO2, DES components and reaction products, and transport of CO2 through the interface, we identify three main reaction pathways of CO2 at the interface: forming carboxylate with [Emim], carbamate with [2-CNpyr], and carbonate with EG. The mechanistic understanding of CO2 chemisorption at the interface will facilitate the development of novel direct air capture technology using DESs.

Nguyen, Manh Tien↗
DOE OSTI2026

A novel catalytic method for low-energy CO2 capture

High-energy associated with slow absorption-desorption kinetics remains a major challenge of all chemisorption-based CO2 capture technologies, particularly during solvent regeneration. A novel catalytic sorption system, based on aqueous piperidine (C5H10-NH) activated by a deep eutectic solvent (DES), was developed in this research to overcome the challenge.

CO2 capture↗
DOE OSTI2022

Enhanced Carbon Capture Behavior of Carbon Fibers via Ionic Liquid Modification

Carbon-based materials are widely deployed in carbon capture but are only limited to physisorption procedures. Further extending functionalized carbon materials to CO 2 chemisorption under low CO 2 concentration is highly desirable yet challenging. In this study, a carbon fiber composed of solely ultra-micropores (~0.45 nm) was deployed as the precursor to avoid the pore blocking effect, which was modified by superbase-derived ionic liquids (ILs) containing strong interaction sites with CO 2 . By forming a thin coating layer on the surface, the as-afforded surface-functionalized fiber materials demonstrated enhanced CO 2 uptake capacity and improved CO 2 sorption kinetics, as evaluated by both the volumetric method and thermogravimetric analysis, as well as the calculated energy distribution curves. The achievements made in this work provide guidance on the functionalization of carbon-based materials towards enhanced CO 2 chemisorption by forming a thin layer of selected IL coating.

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

The carbon challenge: Design, synthesis, and chemisorption behavior of solid sorbents in direct air capture of carbon dioxide

Direct air capture (DAC) of CO 2 is a promising solution for reducing the carbon footprint through "negative emission" technology. However, the low CO 2 concentration (~400 ppm) and the dynamic nature of DAC processes present challenges in designing effective sorbent systems. Recent advancements in material design and structural engineering have led to the development of high-performance solid sorbents, offering a more stable, safe, and energy-efficient alternative to traditional liquid CO 2 capture methods. This review highlights progress in solid sorbent-based DAC, focusing on amine-modified materials, hydrogen-bonded frameworks, and ionic liquid-engineered scaffolds. The discussion covers design principles, synthesis methodologies, and their impact on CO 2 chemisorption, comparing the advantages and limitations of each approach. Characterization techniques, especially operando methods and computational tools, are reviewed to understand sorbent behavior during CO 2 integration and release. The reaction pathways and interaction mechanisms of these sorbents with CO 2 are analyzed to guide future design. Additionally, the CO 2 chemisorption behaviors, including capacity, sorption kinetics, recyclability, and durability in the presence of gaseous impurities and under humid conditions will be evaluated and compared. Further, the review offers unique insights into the physical properties, chemical structures, and surface engineering effects of these sorbents, based on comprehensive characterization and evaluation techniques.

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

Supramolecular Complexation-Enhanced CO 2 Chemisorption in Amine-Derived Sorbents

A supramolecular complexation approach is developed to improve the CO 2 chemisorption performance of solvent-lean amine sorbents. Operando spectroscopy techniques reveal the formation of carbamic acid in the presence of a crown ether. Here, the reaction pathway is confirmed by theoretical simulation, in which the crown ether acts as a proton acceptor and shuttle to drive the formation and stabilization of carbamic acid. Improved CO 2 capacity and diminished energy consumption in sorbent regeneration are achieved.

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

New-Generation Carbon-Capture Ionic Liquids Regulated by Metal-Ion Coordination

Development of efficient carbon capture-and-release technologies with minimal energy input is a long-term challenge in mitigating CO 2 emissions, especially via CO 2 chemisorption driven by engineered chemical bond construction. Herein, taking advantage of the structural diversity of ionic liquids (ILs) in tuning their physical and chemical properties, precise reaction energy regulation of CO 2 chemisorption was demonstrated deploying metal-ion-amino-based ionic liquids (MAILs) as absorbents. The coordination ability of different metal sites (Cu, Zn, Co, Ni, and Mg) to amines was harnessed to achieve fine-tuning on stability constants of the metal ion-amine complexes, acting as the corresponding cations in the construction of diverse ILs coupled with CO 2 -philic anions. The as-afforded MAILs exhibited efficient and controllable CO 2 release behavior with great reduction in energy input and minimal sacrifice on CO 2 uptake capacity. This coordination-regulated approach offers new prospects for the development of ILs-based systems and beyond towards energy-efficient carbon capture technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Surpassing the Performance of Phenolate-derived Ionic Liquids in CO 2 Chemisorption by Harnessing the Robust Nature of Pyrazolonates

Superbase-derived ionic liquids (SILs) are promising sorbents to tackle the carbon challenge featured by tunable interaction strength with CO 2 via structural engineering, particularly the oxygenate-derived counterparts (e. g., phenolate). However, for the widely deployed phenolate-derived SILs, unsolved stability issues severely limited their applications leading to unfavorable and diminished CO 2 chemisorption performance caused by ylide formation-involved side reactions and the phenolate-quinone transformation via auto-oxidation. Here, in this work, robust pyrazolonate-derived SILs possessing anti-oxidation nature were developed by introducing aza-fused rings in the oxygenate-derived anions, which delivered promising and tunable CO 2 uptake capacity surpassing the phenolate-based SIL via a carbonate formation pathway (O-C bond formation), as illustrated by detailed spectroscopy studies. Further theoretical calculations and experimental comparisons demonstrated the more favorable reaction enthalpy and improved anti-oxidation properties of the pyrazolonate-derived SILs compared with phenolate anions. The achievements being made in this work provides a promising approach to achieve efficient carbon capture by combining the benefits of strong interaction strength of oxygenate species with CO 2 and the stability improvement enabled by aza-fused rings introduction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRSDate not supplied

Rapid Cycle Amine 4.0 System Development

Carbon dioxide (CO2) and humidity control is a key function of the spacesuit Portable Life Support Subsystem (PLSS). The latest spacesuit design utilizes a pressure swing bed containing a solid amine sorbent to scrub CO2 and humidity produced by the crewmember from the ventilation loop. The solid amine sorbent removes CO2 and humidity from the ventilation loop through a chemisorption mechanism. Simultaneously, CO2 and humidity are desorbed to vacuum via the two-bed pressure swing system during operation. This continuous regeneration allows for longer Extravehicular Activity (EVA) times while minimizing maintenance, consumables, and power usage. This concept has been in development for over 20 years, during which many prototypes and design iterations have been fabricated and evaluated. This paper discusses the recent Rapid Cycle Amine (RCA) design, development, and testing that has been done to advance the technology. The most recent fabrication is the RCA 3.0. It was delivered to NASA Johnson Space Center in 2015 and has since been tested at the component level and at the integrated PLSS level. The purpose of the component level testing was to understand CO2 removal capacity, end-of-life performance, and establish a baseline performance prior to integrated testing. The RCA 3.0 was integrated into the Exploration Extravehicular Mobility Unit (xEMU) PLSS for a comprehensive Design Verification Test (DVT) series. The integrated testing provided the benefit of characterizing the impact performance degradation has on the system. Many of the RCA requirements were developed through analysis, based on the limitations of the PLSS and, in some cases, assumptions about the system and flow behavior. Integrated testing was an opportunity to validate those requirements and assumptions. While the RCA 3.0 was being tested, the next design iteration, RCA 4.0, was under development. The RCA 4.0 preliminary design phase began in late-2019 and shortly after the Preliminary Design Review, the critical design phase began in 2021. The design work has concluded with the completion of a Pre-Manufacturing Review in 2022. This paper provides an overview of the RCA 4.0 system design, summarizes the results of integrated RCA 3.0 testing, and discusses the pertinence of driving requirements such as mass, volume, and power consumption.

Kelsey Bloom↗
DOE OSTI2023

Single-step synthesis of chemisorption fiber sorbents (CHEFS) for the capture of CO2 and removal of water contaminants

One or more embodiments relates to method for generating CHEFS having the steps of generating the CHEFS from a dope. One or more embodiments relates to a method for generating CHEFS having amine functional groups having the steps of generating a dope containing a BIAS with amine groups, at least one polymer, and at least one solvent; and forming CHEFS from the dope, wherein the generated CHEFS have no more than 30% amine loss compared to the BIAS.

Gray, McMahan L.↗
NASA NTRS1993

Spectral analysis of chemisorbed CO2 on Mars analog materials

The goal of this work is to estimate the mass of CO2 that may have been removed to a quasi-stable reservoir on the Martian surface by chemisorption and to estimate the spectral effects of chemisorbed CO2 in remotely-sensed Martian spectra. Our approach is to characterize the conditions most favorable for the formation of carbonate on common terrestrial oxide minerals and to search for infrared spectral bands that result from chemisorption of CO2 molecules onto oxide and other Mars analog materials.

Zent, A. P.↗
DOE OSTI2024

Revisiting the influence of Ni particle size on the hydrogenation of CO 2 to CH 4 over Ni/CeO 2

Nickel nanoparticles were supported on CeO 2 and evaluated in the hydrogenation of CO 2 to CH 4 at 538 K and 1 atm. Chemisorption of H 2 was used to estimate the average Ni particle size, which ranged from 1.3 to 17 nm. The apparent activation energy for CH 4 formation and turnover frequency for CO 2 conversion was independent of Ni particle size. The smallest Ni particles (1.3 nm) were less selective to CH 4 . Comparisons to alumina-supported Ni reveal the same performance as Ni/CeO 2 when normalized to active Ni atoms counted by H 2 chemisorption. A beneficial effect of ceria relative to alumina is the enhanced reducibility of Ni as evaluated by H 2 temperature-programmed reduction. The constancy of the turnover frequency on Ni particles suggests the acid-base and/or redox properties of the support do not play a significant role in the CO 2 methanation reaction under the conditions of study, which contrasts many earlier works.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2016

Design and Development Comparison of Rapid Cycle Amine 1.0, 2.0, and 3.0

The development of the Rapid Cycle Amine (RCA) swing-bed technology for carbon dioxide (CO2) removal has been in progress since favorable results were published in 1996. Shortly thereafter, a prototype was designed, developed, and tested successfully and delivered to Johnson Space Center in 1999. An improved prototype was delivered to NASA in 2006 and was notated as RCA 1.0 and sized for the extravehicular activity (EVA). The new RCA swing-bed technology is a regenerative system which employs two alternating solid-amine sorbent beds to remove CO2 and water. The two- bed design employs a chemisorption process whereby the beds alternate between adsorbtion and desorbsion. This process provides for an efficient operation of the RCA so that while one bed is in adsorb (uptake) mode, the other is in the desorb (regeneration) mode. The RCA has now progressed through several iterations of technology readiness levels. Test articles have now been designed, developed, and tested for the advanced space suit portable life support system (PLSS) including RCA 1.0, RCA 2.0, and RCA 3.0. The RCA 3.0 was the most recent RCA fabrication and was delivered to NASA-JSC in June 2015. The RCA 1.0 test article was designed with a pneumatically actuated linear motion spool valve. The RCA 2.0 and 3.0 test articles were designed with a valve assembly which allows for switching between uptake and regeneration modes while minimizing gas volume losses to the vacuum source. RCA 2.0 and 3.0 also include an embedded controller design to control RCA operation and provide the capability of interfacing with various sensors and other ventilation loop components. The RCA technology is low power, small, and has fulfilled all test requirements levied upon the technology during development testing thus far. This paper will provide an overreview of the design and development of RCA 1.0, 2.0 and 3.0 including detail differences between the design specifications of each.

Chullen, Cinda↗
NASA NTRS2016

Design and Development Comparison of Rapid Cycle Amine 1.0, 2.0, and 3.0

The development of the Rapid Cycle Amine (RCA) swing-bed technology for carbon dioxide (CO2) removal has been in progress since favorable results were published in 1996. Shortly thereafter, a prototype was designed, developed, and tested successfully and delivered to Johnson Space Center in 1999. An improved prototype (RCA 1.0) was delivered to NASA in 2006 and sized for the extravehicular activity (EVA). The RCA swing-bed technology is a regenerative system which employs two alternating solid-amine sorbent beds to remove CO2 and water. The two-bed design employs a chemisorption process whereby the beds alternate between adsorption and desorption. This process provides for an efficient RCA operation that enables one bed to be in adsorb (uptake) mode, while the other is in the desorb (regeneration) mode. The RCA has progressed through several iterations of technology readiness levels. Test articles have now been designed, developed, and tested for the advanced space suit portable life support system (PLSS) including RCA 1.0, RCA 2.0, and RCA 3.0. The RCA 3.0 was the most recent RCA fabrication and was delivered to NASA-JSC in June 2015. The RCA 1.0 test article was designed with a pneumatically actuated linear motion spool valve. The RCA 2.0 and 3.0 test articles were designed with a valve assembly which allows for switching between uptake and regeneration modes while minimizing gas volume losses to the vacuum source. RCA 2.0 and 3.0 also include an embedded controller design to control RCA operation and provide the capability of interfacing with various sensors and other ventilation loop components. The RCA technology is low power, small, and has fulfilled all test requirements levied upon the technology during development testing thus far. This paper will provide an overview of the design and development of RCA 1.0, 2.0 and 3.0 including detail differences between the design specifications of each. Nomenclature.

Chullen, Cinda↗
DOE OSTI2024

Development of a Chemistry-Based Isotherm Model and Techno-Economic Optimization of a Moving Bed Process for CO2 Capture Using a Functionalized Metal-Organic Framework

Amine-appended metal-organic frameworks of the class Mg2(dobpdc) are promising candidates for efficient carbon capture in part due to their step-shaped CO2 adsorption behavior. However, the existing isotherm models are lacking as they are unable to capture the complicated chemisorption mechanisms which are still not well known for these materials. Here, a chemistry-based isotherm model is developed and fit to experimental CO2 adsorption data for dmpn-Mg2(dobpdc). Reactions for a cooperative adsorption mechanism are proposed, and the reaction pathway is optimally selected. The chemistry-based model shows an improvement in prediction by a factor of 6 when compared to a recent isotherm model in literature. A plant-wide model is developed for a moving bed based adsorber/desorber and techno-economic optimization is performed. For likely values of price and lifespan, the moving bed process gives a significant improvement in economics when compared to a fixed bed contactor process and a traditional MEA capture system.

carbon capture↗