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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine-Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

To cope with legacy greenhouse gas emissions and to achieve net-zero emissions by 2050, the U.S. Department of Energy (DOE) is funding efforts to develop direct air capture (DAC), a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to screen MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption properties.

Findley, John↗
DOE OSTI2024

Data for Carbon-negative Hydrogen: Aqueous Phase Reforming (APR) of Glycerol over NiPt Bimetallic Catalyst Coupled with CO2 Sequestration

Herein we report the production of high-pressure (19.3 bar), carbon-negative hydrogen (H2) from glycerol with a purity of 98.2 mol% H2, 1.8 mol% light hydrocarbons (mainly methane), and 400 ppm of CO. Aqueous phase reforming (APR) of 10 wt% glycerol solution was studied with a series of NiPt alumina bimetallic catalysts supported on alumina. The Ni8Pt1-450 catalyst had the highest hydrogen selectivity (95.6%) and the lowest alkanes selectivity (3.7%) of the tested catalysts. The hydrogen selectivity decreased in the order of Ni8Pt1-450 > Ni8Pt1-260 > Ni1Pt1-260 > Pt-260. The CO2 was sequestered with CaO adsorbent which formed CaCO3. We measured the adsorption capacity of the CaO adsorbent at different temperatures. Life cycle analysis showed that the APR of glycerol coupled with CO2 capture has net negative CO2 equivalent greenhouse gas emissions. The CO2 emissions are −9.9 kg CO2 eq./kg H2 and −50.1 kg CO2 eq./kg H2 when grid electricity and renewable electricity are used, respectively, and the CO2 is allocated respectively to the mass of products produced. The cost of this H2 (denoted as “green-emerald”) was estimated to be 2.4 USD per kg H2 when grid electricity is used and 2.7 USD per kg H2 when using renewable electricity. The cost of glycerol has the highest contribution of 1.71 USD per kg H2. Participation in the carbon credit markets can further decrease the price of the produced H2.

Catalysis↗
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.↗
DOE OSTI2025

Plastic Additive, Sorbent-Coated, Thermally Integrated Contactor for CO 2 Capture (PLASTIC4CO2) (Final Report)

Final report for Plastic Additive, Sorbent-Coated, Thermally Integrated Contactor for CO2 Capture (PLASTIC4CO2) DE-FE-0032132. The goal of the work was to investigate at a technology readiness level of 3 (TRL 3), the proof of concept of an additively printed plastic 2-channel heat exchanger/sorbent contactor system to achieve a 15% lower levelized cost of electricity (LCOE) than a baseline liquid phase amine adsorber system for 90% and 95% capture of CO 2 from both a 7F02 2x1CC and 7HA02 2x1CC natural gas turbines.

03 NATURAL GAS↗
DOE OSTI2020

Application of a Heat Integrated Post-combustion CO 2 Capture System with Hitachi Advanced Solvent into Existing Coal-Fired Power Plant (Final Technical Report)

The goal of this final project report is to comprehensively summarize the work conducted on project DE-FE0007395. In accordance with the Project Management Plan (PMP), Revision F dated 5/10/2019, and Statement of Project Objectives (SOPO) within, the University of Kentucky (UK) Center for Applied Energy Research (CAER) (Recipient) has successfully demonstrated a unique, versatile CO 2 capture system (CCS) using a heat integrated process combined with two-stage stripping for process intensification, heat recovery and demineralized (DM) water generation. This project involved the design, fabrication, installation, testing of and data analysis from the UK CAER 0.7 MWe small pilot scale CO2 capture process installed at Kentucky Utilities (KU) E.W. Brown Generating Station in Harrodsburg, KY. During each of the four project Budget Periods (BPs), UK CAER met all project deliverables, all project milestones, with National Energy Technology Laboratory (NETL) approved adjustments made to the campaign long-term hours during BP4. The CCS was constructed in modular skids. Two solvent campaigns were initially conducted; the first with a 30 wt% monoethanolamine (MEA) as a baseline, and the second with the Hitachi H3-1 advanced solvent. Additional tests were performed with two advanced solvents including CAER and Proprietary Solvent C. Short-period testing with a higher concentration of 40 wt% MEA was conducted to evaluate the potential saving with high alkalinity. From the various solvent campaigns, unique aspects of the UK CAER CCS technology, as well as its flexibility and versatility were experimentally validated and demonstrated. With respect to solvent evaluation efforts in identifying candidates with significant operational and capital cost savings potential, performance of solvents were evaluated to determine the energy requirements for regeneration; environmental impacts from secondary emissions and degradation products; degradation rates, solvent make-up rates and stability. The assessments were done from parametric tests that determined optimum operating conditions for the individual solvents to maximize process efficiency and minimize the parasitic load of the power plant, and from long term campaigns (1000 hours for 30 wt% MEA and 1000 hours for H3-1) which collectively informed the techno-economic analyses (TEA) of the process. The long term campaigns included corrosion studies which used three types of metal coupons in different sections of the process: (absorber, primary stripper, lean carbon-loaded and rich carbon loaded flow streams in process) to mimic heat and flow dynamics process equipment were exposed to. The estimated corrosion rates were used to elucidate corrosion mechanisms and to further guide process material selection for potential capital cost savings.

gas separation↗
DOE OSTI2021

Modeling, Design, and Testing of a Novel Biphasic Solvent-Enabled Absorption System for Post-Combustion Carbon Capture

A novel absorption process enabled by a new class of biphasic solvents for post-combustion carbon capture (BiCAP) is presently being developed at the University of Illinois at Urbana-Champaign. The new biphasic solvents are water-lean solvent blends that develop dual liquid phases with the absorbed CO2 highly enriched in one of the phases. These solvents are superior in CO2 capacity and have high thermal and oxidative stability compared to MEA. The BiCAP technology features a unique process configuration of multi-stage CO2 absorption and liquid–liquid phase separation during CO2 absorption, allowing continual separation and removal of the CO2-enriched liquid phase for maintaining low solvent viscosity and a fast absorption rate. A 40 kWe-scale skid has recently been constructed at the Abbott Power Plant in Champaign, IL, to test the BiCAP solvent in continuous operation with a slipstream of real post-combustion flue gas. Along with improvements in the stripping configuration including cold feed bypass, the process is expected to achieve a minimum reboiler duty of 2,210 kJ/kg CO2 captured at a stripper operating pressure of 6 bar.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2020

Amino acids react with carbon dioxide (CO2) and form nanofibers and nanoflowers

A method for capturing CO2 comprising dissolving at least one pure amino acid (AA) in water without the use of a catalyst for establishing protonation of an amino group of the amino acid, adding at least one base solution to the amino acid and water solution to deprotonate the protonated amino group of the amino acid and forming an amino acid-XOH—H2O wherein X is sodium or potassium, and subjecting CO2 to the amino acid-XOH—H2O to form new nanomaterials is provided. A regenerable nanofiber is disclosed comprising a NaHCO3 nanofiber, a KHCO3 nanofiber, or an amino acid nanofiber made from subjecting a CO2 gas to an amino acid aqueous solvent. Preferably, the amino acid aqueous solvent is one or more of a Gly-NaOH—H2O, an Ala-NaOH—H2O, a Phe-NaOH—H2O, a Gly-KOH—H2O, an Ala-KOH—H2O, and a Phe-KOH—H2O.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High Performance Solvent for NGCC Flue Gas CO 2 Capture (Final Technical Report)

Amine-based solvent absorption is the most mature and reliable technology for large scale CO 2 capture, dating back to the 1930s when monoethanolamine (MEA) was used to treat acid gases from oil refineries. However, while strategic advancements have optimized the CO2 capture process, the cost of capture remains high, where current estimates suggest that CO 2 capture costs are around $\$$72/tonne of CO 2 . To address this, solvent development and optimization have become a focus of current research. This project sought to develop a high-performance solvent to reduce the overall cost of CO 2 capture from NGCC flue gas. Here, solvent optimization focused on: (1) reducing the energy required for CO 2 desorption in a reboiler, (2) improving CO 2 absorption and desorption reaction kinetics, (3) improving solvent stability, and (4) reducing environmental impacts. Susteon has developed and evaluated a promoted solvent, Sustenol™, for NGCC flue gas CO 2 capture. The optimized Sustenol™ also shows a higher dynamic CO 2 absorption capacity of ~0.5 mol CO2 /mol amine compared to 0.25 mol CO2 /mol amine for 30 wt% MEA. Additionally, the solvent is oxidatively, thermally and hydrothermally stable, which leads to lower solvent loss and emissions. These advancements have resulted in a solvent regeneration energy of 2.16 GJ/tonne of CO 2 which is >30% lower than current state-of-the-art commercial and emerging solvents. Combined with empirical data from the bench and pilot scale testing, this preliminary TEA study indicated the cost of CO 2 capture by Sustenol™ for 97% CO 2 removal at $\$$54/tonne and for 90% removal at $\$$49/tonne, with a pathway to achieve $\$$45/tonne of CO 2 with continued process and solvent advancements. Susteon has developed a technology roadmap to reduce the cost of CO 2 capture to <$\$$45/tonne for NGCC flue gas. Susteon plans to derisk this technology for commercial deployment through comprehensive solvent degradation testing, long-term testing in a pilot plant at 5 tonne CO2 /day and demonstration scale testing at 100 tonne CO2 /day with NGCC flue gas and engineering design studies to qualify Sustenol™ as a drop-in replacement solvent.

03 NATURAL GAS↗
DOE OSTI2023

Next Generation Fiber-Encapsulated Nanoscale Hybrid Materials for Direct Air Capture with Selective Water Rejection

Recently, NOHMs sorbents have been demonstrated to be highly stable and tunable for CO2 capture and have negligible vapor pressure, but their main drawbacks are high viscosity and high gas transfer limitation in their neat bulk phase. This project explored gas-assisted electrospinning processing coupled with promising encapsulation matrices such as Polymers with Intrinsic Microporosity (PIM-1) and polyacrylonitrile (PAN)/organopolysilizane (OPSZ) polymer/ceramic hybrid materials, which were demonstrated to be effective novel carriers for the active NOHMs sorbents. These encapsulation materials were evaluated by their thermal stability, hydrophobicity, permeability, and CO2 selectivity. The manufacturing parameters such as component composition and processing solvent were linked to bulk sorbent properties, e.g., surface area, pore volume, fiber thickness, capture capacity, capture kinetics, etc. These investigations resulted in fundamental knowledge and technical know-how that will be useful for scaling up the nanofiber mat contactor design. The encapsulation materials and design has been shown to not only increase the thermal oxidative stability of the NOHMs, but also yield significantly reduced pressure drop and increased performance of large modular air filters. 70 PAN: 30 OPSZ/NIPEI fibers exhibited the highest capture performance with 1.5 mmol CO2/g∙h kinetics the first hour under 100% CO2 condition, followed by 80 PAN: 20 OPSZ/NIPEI and 90 PAN: 10 OPSZ/NIPEI, while 90 PAN: 10 OPSZ/NIPEI fibers performed the best with 0.25 mmol CO2/g∙h of the initial kinetics under 400 ppm CO2 concentration. All the fabricated fibers demonstrated stable capture performances up to 15 cycles of adsorption and desorption. Using encapsulated NOHMs, the study found that the microwave could help regenerate the capture materials within 20 minutes without chemically degrading the materials. A high-level TEA/LCA study was performed to evaluate the feasibility of this technology at scale. These estimates show that the sorbent cost and environmental impact levels are comparable to other existing technologies. Overall, these findings increase the technological feasibility of using liquid-like, low vapor pressure NOHMs as a next generation sorbent for the direct air capture of CO2.

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

Final Technical Report

The overall objective of the project was to perform the preliminary development work for an integrated CO2 capture project at the Polk Power Station. During the project, the team applied its extensive knowledge base, built from previous Front End Engineering and Design (FEED) studies and recent power generation major construction projects, to complete the conceptual design of a carbon capture system capable of capturing a minimum of 95% of the CO2 emissions.

Dilport, Nathan↗
DOE OSTI2024

Nitrogen–Rich Conjugated Macrocycles: Synthesis, Conductivity, and Application in Electrochemical CO 2 Capture

Here we report a series of nitrogen-rich conjugated macrocycles that mimic the structure and function of semiconducting 2D metal–organic and covalent organic frameworks while providing greater solution processability and surface tunability. Using a new tetraaminotriphenylene building block that is compatible with both coordination chemistry and dynamic covalent chemistry reactions, we have synthesized two distinct macrocyclic cores containing Ni–N and phenazine-based linkages, respectively. The fully conjugated macrocycle cores support strong interlayer stacking and accessible nanochannels. For the metal–organic macrocycles, good out-of-plane charge transport is preserved, with pressed pellet conductivities of 10 –3 S/cm for the nickel variants. Lastly, using electrochemically mediated CO2 capture as an example, we illustrate how colloidal phenazine-based organic macrocycles improve electrical contact and active site electrochemical accessibility relative to bulk covalent organic framework powders. Together, these results highlight how simple macrocycles can enable new synthetic directions as well as new applications by combining the properties of crystalline porous frameworks, the processability of nanomaterials, and the precision of molecular synthesis.

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

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Metal organic frameworks (MOFs) are crystalline, three-dimensional structures with high surface areas and tunable porosities. Made from metal nodes connected by organic linkers, the exact properties of a given MOF are determined by node and linker choice. MOFs hold promise for numerous applications, including gas capture and storage. M2(4,4′-dioxidobiphenyl-3,3′-dicarboxylate)—henceforth simply M2(dobpdc), with M = Mg, Mn, Fe, Co, Ni, Cu, or Zn—is regarded as one of the most promising structures for CO2 capture applications. Further modification of the MOF with diamines or tetramines can significantly boost gas species selectivity, a necessity for the ultra-dilute CO2 concentrations in the direct-air capture of CO2. There are countless potential diamines and tetramines, paving the way for a vast number of potential sorbents to be probed for CO2 adsorption properties. The number of amines and their configuration in the MOF pore are key drivers of CO2 adsorption capacity and kinetics, and so a validation of computational prediction of these quantities is required to suitably use computational methods in the discovery and screening of amine-functionalized sorbents. In this work, we study the predictive accuracy of density functional theory and related calculations on amine loading and configuration for one diamine and two tetramines. In particular, we explore the Perdew–Burke–Ernzerhof (PBE) functional and its formulation for solids (PBEsol) with and without the Grimme-D2 and Grimme-D3 pairwise corrections (PBE+D2/3 and PBEsol+D2/3), two revised PBE functionals with the Grimme-D2 and Grimme-D3 pairwise corrections (RPBE+D2/3 and revPBE+D2/3), and the nonlocal van der Waals correlation (vdW-DF2) functional. We also investigate a universal graph deep learning interatomic potential’s (M3GNet) predictive accuracy for loading and configuration. These results allow us to identify a useful screening procedure for configuration prediction that has a coarse component for quick evaluation and a higher accuracy component for detailed analysis. Our general observation is that the neural network-based potential can be used as a high-level and rapid screening tool, whereas PBEsol+D3 gives a completely qualitatively predictive picture across all systems studied, and can thus be used for high accuracy motif predictions. We close by briefly exploring the predictions of relative thermal stability for the different functionals and dispersion corrections.

Chemistry↗
DOE OSTI2024

Adaptive Laboratory Evolution for Enhanced Performance of Cupriavidus Necator on Formic Acid

The threat of global warming, driven by rising carbon emissions, highlights the need to decarbonize our economy. This requires innovative solutions for managing carbon waste and its effective utilization. One promising method for CO2 capture and sequestration is the electrochemical reduction of CO2 to formic acid, a soluble C1 molecule that can be used to store carbon and energy, and as a feedstock for biological conversion. Cupriavidus necator H16, a soil bacterium capable of consuming and growing on formic acid as its sole carbon and energy source, is well positioned to upgrade CO2-derived formic acid into platform chemicals and fuel precursors. To improve the performance of C. necator on formic acid, adaptive laboratory evolution (ALE), a proven tool for improving microbial fitness, has been conducted using continuous pH-stat bioreactors. The system works on the basis that consumption of formic acid raises the pH and triggers the addition of more formic acid to maintain the pH (in this case 6.7), such that formic acid is provided at the same rate as it is consumed. This system has been coupled with level control to achieve continuous fermentation where cells acquiring mutations that improve growth on formic acid become more abundant in the population, from which they can be isolated and characterized. During developmental experiments it was discovered that formic acid accumulated to inhibitory levels. It was determined that the nitrogen source, ammonium hydroxide, must be tailored to the carbon consumption to avoid formic acid accumulation. The ALE ran in three lineages for approximately 3000 hours and more than 500 generations. Evolved isolates obtained from each lineage demonstrated an increase in growth rate in conjunction with improve formate utilization compared to the parental strain when evaluated in pH-stat bioreactors. The isolates with improved performance were then subjected to whole genome sequencing to identify potentially causative mutations. Mutations in several key genes across different lineages have been found and will be evaluated individually and in combination to identify those that improve growth on formic acid. Incorporating these mutations into production strains has the potential to greatly improve formic acid conversion and further industrial decarbonization.

adaptive laboratory evolution↗