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DOE OSTI2021

Corrosion Prevention of Additively Manufactured Aluminum Packing Devices Developed for Process Intensification of CO 2 Capture by Aqueous Amines

Corrosion of additively manufactured (i.e., 3D printed) aluminum packing devices, developed to enhance heat and mass transfer in CO 2 absorption columns using amine-CO 2 scrubbing solutions, is investigated in this paper. The aluminum structures printed by selective laser melting with Al-10Si-0.3Mg feed powder are susceptible to corrosion in aqueous monoethanolamine, both fresh and used CO 2 -saturated solutions. The efficacy of corrosion-protective surface layers of aqueous polyether–ketone–ketone (PEKK) dip coating to provide amine corrosion resistance to the 3D printed aluminum structure is also evaluated. PEKK nanothick layers were coated on the corrugated surface of a 3D printed structure, identical to that of the intensified device, yielding 27 times higher corrosion resistance than the uncoated Al alloy surface. Finally, a systematic long-term electrochemical corrosion analysis revealed that a multilayer PEKK dip coating protocol enables protection of the 3D printed Al alloy surface in various CO 2 –monoethanolamine solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Recent developments on polymeric membranes for CO 2 capture from flue gas

Polymeric membranes have been widely considered as one of the next-generation technologies for CO 2 capture from fossil fuel-derived flue gases. This separation modality requires novel polymeric materials that possess efficient CO 2 /N 2 separation properties, as well as chemical and mechanical stability for a multiyear membrane lifetime. In this paper, recent developments in polymeric membranes tailored for post-combustion carbon capture are reviewed. The selected polymeric materials encompass ether oxygen-rich polymers, polynorbornenes, ionic liquid membranes, and facilitated transport membranes. In each of the selected materials, noteworthy research efforts for material design and membrane formation are highlighted. The performances of the selected materials are compared in the CO 2 /N 2 selectivity-CO 2 permeance plot. As the only class of materials reviewed herein that have demonstrated the fabrication of thin-film composite membranes in scale, facilitated transport membranes have shown both high selectivity and permeance at relevant conditions for post-combustion carbon capture. Finally, comprehensive field tests are needed to resolve the technical gap between the material development and the commercial application.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2025

Photochemical Ligand-Based CO 2 Reduction Mediated by Ruthenium Formyl Species

Here, a new, ligand-based strategy for CO 2 reduction to formate has been demonstrated. This approach relies on the photochemical generation of a coordinatively saturated transient ruthenium metalloformyl species, Ru-CHO, capable of reducing CO 2 to free formate directly. Under this paradigm, a highly reactive radical cation which is capable of facile formal hydrogen atom transfer (HAT) is generated via reductive quenching of an excited-state photosensitizer. Sequential electron transfer (ET) and HAT steps to a ruthenium carbonyl complex subsequently yield the Ru-CHO species, which upon further reduction undergoes fast hydride transfer to CO 2 , producing free formate. High formate selectivity (up to 98%) and impressive catalytic performance (TON ~5300; TOF ~0.1 s -1 ) was observed. Detailed mechanistic studies revealed that the overall process is highly sensitive to the identity of the radical cation, with divergent reactivity observed when HAT thermodynamics are altered. These findings provide new insights into ligand-based hydride transfer mechanisms and establish a foundation for the rational design of selective CO 2 reduction catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Understanding the Surface Structure and Catalytic Activity of SnO x /Au(111) Inverse Catalysts for CO 2 and H 2 Activation

Carbon dioxide hydrogenation is a promising approach for the reduction of greenhouse gas pollution via the production of fuels and high-value chemicals utilizing C1 chemistry. In this process, the activation of nonpolar molecules, CO 2 and H 2 , at mild conditions is challenging. In this study, we report a well-defined inverse SnO x /Au(111) catalyst that shows the ability to activate both CO 2 and H 2 at room temperature. Scanning tunneling microscopy (STM) and ambient pressure X-ray photoemission spectroscopy (AP-XPS) are combined to understand the surface structure, growth mode, chemical state, and activity of SnO x /Au(111) surfaces. Nanostructures of SnO x at the sub-monolayer level were prepared by depositing Sn on Au(111) followed by O 2 oxidation. For the as-prepared SnO x /Au(111), two-dimensionally formed SnO x thin films on a Au(111) substrate were observed with STM of two different moieties, discernible based on their height: clusters (~0.4 Å) and nanoparticles (NPs, 1–2.5 Å), which are assigned to Sn–Au alloys and SnO x , respectively, in corroboration with XPS analysis. Furthermore, SnO x /Au(111) was annealed under UHV to test its thermal stability. Upon annealing at 400–600 K, a disappearance of SnO x NPs and reappearance of highly dispersed Sn clusters were clearly noticeable from the STM and XPS results, identifying the thermal decomposition of SnO x and subsequent formation of Sn–Au alloys on the surface due to the recombination of Sn clusters with Au. We investigated the reactivity of the SnO x /Au(111) surfaces toward CH 4 , CO 2 , and H 2 . The SnO x /Au(111) surfaces have excellent CO 2 and H 2 activation abilities even at room temperature with negligible reactivity for methane activation. Our AP-XPS results show that H 2 can be activated on the SnO x NPs by the reduction to Sn. For CO 2 , the activation and further dissociation are identified by a reoxidation of Sn with newly formed Sn–O bonds and the formation of surface carbon. Therefore, we propose that SnO x is a potential catalyst or additive to achieve CO 2 hydrogenation under mild conditions.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Insights into the methanol synthesis mechanism via CO 2 hydrogenation over Cu-ZnO-ZrO2 catalysts: Effects of surfactant/Cu-Zn-Zr molar ratio

In this study, we evaluated aspects of the CO 2 hydrogenation mechanism, correlating structure-activity relationships of Cu-ZnO-ZrO 2 catalysts prepared by one-pot surfactant-assisted co-precipitation with different surfactant ratios. Identifying the CO 2 hydrogenation pathway intermediates is key to controlling the reaction selectivity. Experimental evidence shows that the CO 2 is dissociating into CO* and O* onto the surface of the Cu-ZnO-ZrO 2 catalyst. The adsorption and dissociation of CO2 were evidenced by a combination of in situ ambient-pressure X-ray Photoelectron Spectroscopy (AP-XPS) and Fourier Transform Infrared Spectroscopy (FTIR) with a transmission cell. AP-XPS showed that the catalysts are composed of a Cu 2+ , Zr 3+ , and Zr 4+ mixture and two kinds of Zn 2+ species. After the H 2 reduction process, only Cu 2+ was reduced to Cu0. The Zn and Zr species were oxidized by the dissociated O* species. In situ transmission FTIR showed that CO was adsorbed onto the Cu+/0 sites. The catalyst with the higher surfactant molar ratio exhibited the highest CO 2 conversion close to the equilibrium conversion, as well as a good methanol formation rate.

36 MATERIALS SCIENCE↗

DOE OSTI2024

MgO Nanostructures on Cu(111): Understanding Size- and Morphology-Dependent CO 2 Binding and Hydrogenation

To design and optimize cost-effective technologies for the capture, utilization, and storage of carbon dioxide (CO 2 ), we need a fundamental knowledge and control of chemical interactions associated with the capture and conversion of the molecule into high-value chemicals, minerals, and all kinds of materials. Bulk magnesium oxide (MgO) is frequently used for the trapping and storage of CO 2 by generation of magnesium carbonates. In this study, the growth and reactivity of MgO nanostructures on a Cu 2 O/Cu(111) substrate were investigated using scanning tunneling microscopy (STM) and synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS). For extremely small concentrations of Mg (~ 0.01 monolayer (ML)), a well-ordered film of copper oxide with small clusters (0.2-0.5 nm in width, 0.4-0.6 Å in height) of embedded MgO was seen. At a coverage of 0.1 ML, MgO nanoparticles with a width of 0.4 to 1 nm and a height of ~ 1.5 Å were randomly distributed on the copper oxide. Further, random distribution was also observed when the MgO coverage was raised to 0.25 ML, with the width of the MgO particles increasing to 2-2.5 nm and the height reaching 2 Å. These oxide nanostructures displayed a high reactivity towards CO 2 and H 2 that is not seen for bulk MgO. Dissociation of H 2 was observed at room temperature with reaction of the H adatoms with CuO x and C-containing groups. On the small MgO nanostructures (< 1 nm in width), instead of plain carbonate formation, there was dissociation of CO 2 into CO and C species, opening reaction channels for the conversion of this harmful molecule into oxygenates and light alkanes.

03 NATURAL GAS↗

DOE OSTI2021

Maximizing oil production from water alternating gas (CO 2 ) injection into residual oil zones: The impact of oil saturation and heterogeneity

Residual oil zones (ROZs) are widespread reservoirs, characterized by oil at residual saturation, either underlying oil fields (brownfield) or lateral (greenfield) to such fields. These reservoirs have the potential to produce volumes of oil sufficiently significant to make appreciable impacts on the US’s oil reserves and associated incidental CO 2 sequestration. The objective of this study is to improve our understanding the impact of heterogeneous and low oil saturations, in brownfield ROZs, on the effectiveness of water alternating gas (WAG) injection strategies. ROZs occur in the Permian Basin and elsewhere, and operators are using CO 2 injection for enhanced oil recovery (EOR) in these zones. The consensus model for the formation of ROZs is that they were formed by the effect of faster regional aquifer flow, acting over millions of years. Both the magnitude of oil saturation and the spatial distribution of oil differ from water-flooded main pay zones (MPZs). To explore the most effective injection strategies, we conducted simulations of CO 2 injection into synthetic geologic reservoirs. These simulations focused on injection into reservoirs subject to either man-made waterflooding or long-term natural waterflooding. By exploring the impact of varying: oil saturation; well patterns; reservoir heterogeneity; and permeability anisotropy, we attempt to quantify the factors that most influence the effectiveness of WAG injection. WAG ratios (the ratio of injected water and CO 2 , in reservoir volumes) of interest are those that either minimize the net CO 2 utilization ratios or maximize oil production rates. In general, the most effective WAG ratios for ROZs, are consistently less than those observed undergoing CO 2 injection in the same geologic reservoir models after traditional (man-made) waterflooding. This work demonstrates that most favorable WAG ratios for oil production in ROZs are different from those in traditional MPZs because of oil saturation differences. Therefore, CO 2 injection into both zones or directly copying WAG injection designs from MPZs to ROZs might not maximize oil production.

04 OIL SHALES AND TAR SANDS↗

DOE OSTI2024

Metrics for quantifying the efficiency of atmospheric CO 2 reduction by marine carbon dioxide removal (mCDR)

Abstract Marine carbon dioxide removal (mCDR) is gaining interest as a tool to meet global climate goals. Because the response of the ocean–atmosphere system to mCDR takes years to centuries, modeling is required to assess the impact of mCDR on atmospheric CO 2 reduction. Here, we use a coupled ocean–atmosphere model to quantify the atmospheric CO 2 reduction in response to a CDR perturbation. We define two metrics to characterize the atmospheric CO 2 response to both instantaneous ocean alkalinity enhancement (OAE) and direct air capture (DAC): the cumulative additionality ( α ) measures the reduction in atmospheric CO 2 relative to the magnitude of the CDR perturbation, while the relative efficiency ( ϵ ) quantifies the cumulative additionality of mCDR relative to that of DAC. For DAC, α is 100% immediately following CDR deployment, but declines to roughly 50% by 100 years post-deployment as the ocean degasses CO 2 in response to the removal of carbon from the atmosphere. For instantaneous OAE, α is zero initially and reaches a maximum of 40%–90% several years to decades later, depending on regional CO 2 equilibration rates and ocean circulation processes. The global mean ϵ approaches 100% after 40 years, showing that instantaneous OAE is nearly as effective as DAC after several decades. However, there are significant geographic variations, with ϵ approaching 100% most rapidly in the low latitudes while ϵ stays well under 100% for decades to centuries near deep and intermediate water formation sites. These metrics provide a quantitative framework for evaluating sequestration timescales and carbon market valuation that can be applied to any mCDR strategy.

Yamamoto, Kana (ORCID:0009000731519234)↗

DOE OSTI2025

Scoping Study of Integrated Geothermal CO 2 Heat Pump and Water Well System in Cold Climate Region

This study evaluates the feasibility of using ground-source heat pumps (GSHPs) integrated with water wells for residential heating demands in cold regions of the United States. Four different heat pump systems were evaluated and compared: a CO 2 air-source heat pump (ASHP), a R-410A ASHP, a CO 2 GSHP integrated with well water, and a R-410A GSHP integrated with well water. Simulations were conducted at both equipment and building integration levels, followed by a nationwide analysis across 10 selected cities. Results indicate that integrating GSHP technology with existing water wells (e.g., artesian, bedrock, drilled, and collector wells) is a feasible heating solution because of their high flow rates, good water quality, stable temperatures, and low environmental impact. Although R-410A systems demonstrate higher efficiency, CO 2 systems are more suitable for heating from contamination-free and energy security perspective. The CO 2 GSHPs maintain better performance in colder climates compared with that of ASHPs, providing higher coefficient of performance and environmental benefits because CO 2 refrigerant leakage would not contaminate well water. A national analysis confirms that CO 2 GSHPs outperform furnaces, especially in cold climates, making them a promising solution for residential heating.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2022

Physical solvents and techno-economic analysis for pre-combustion CO 2 capture: A review

In this manuscript we review the use, development, and economic performance of physical solvents for pre-combustion CO 2 capture from high pressure H 2 rich syngas streams. Commercially available physical solvents are presented, followed by an assessment of the ideal properties that are important for development of novel solvents for CO 2 capture from high-pressure syngas streams. To compare the technical and economic performance of traditional and novel physical solvents, a review of the methods, assumptions and models used in techno-economic analysis (TEA) studies was conducted. It was found that, although some novel solvents show promising technical performance in the laboratory (e.g., high CO 2 absorption capacity and low vapor pressure), other issues (e.g., solvent viscosity and cost) may limit their industrial applications. Process simulations were useful tools for modeling the technical performance of processes using traditional and novel solvents. However, model predictions are most reliable when the methods and correlations used to develop the process simulation are validated with representative experimental data, in particular highly accurate baseline models are required for fair comparison among physical solvents. The key inputs and assumptions in pre-combustion CO 2 capture TEAs have also been summarized. Some studies showed that the promising technical performance of novel physical solvents can be offset by the high and often unknown costs of these solvents. Future development of novel physical solvents for pre-combustion CO 2 capture will benefit from more studies that conduct in-depth techno-economic analysis, specifically with validated process simulations and transparent economic models.

42 ENGINEERING↗

DOE OSTI2026

Deep Learning Reconstruction of Daily Soil CO 2 Efflux Reveals Biogeochemical Insights and Reduces Annual Estimate Uncertainty Despite Limited Daily Predictability

Soil CO 2 efflux is commonly measured monthly or seasonally, leaving daily dynamics poorly resolved and contributing to global estimation uncertainty. We trained a single Long Short-Term Memory (LSTM) model to predict daily soil CO 2 efflux across 82 globally distributed sites in COSORE, with 0.2%–46.9% daily data coverage from 2003 to 2020. Despite using far fewer sites than are typically used to train a single deep learning model, with observations biased toward temperate mesic sites, the LSTM model performed well at approximately one-third of sites, reconstructed nearly 2 decades of daily efflux, and outperformed commonly used approaches for estimating daily efflux when applied to the same data set. Performance was weakest at pronounced peaks and troughs and at non-temperate sites with <1.5 years of observations and irregular data patterns. Nevertheless, annual efflux from reconstructed daily data had <40% error even at underperforming sites, substantially improving estimates derived from monthly and seasonal sampling (maximum errors of 95% and 136%, respectively). Temperature sensitivity (Q 10 ) estimated from reconstructed daily predictions closely matched estimates from daily observations, whereas Q 10 values derived from monthly or seasonal observations deviated substantially, suggesting that coarse temporal sampling may contribute to uncertainty in reported Q 10 values. Consistent daily reconstructions further enabled trend analyses for well-performing, predominantly temperate sites and showed increasing soil CO 2 efflux at most sites from 2003 to 2020, with more variable summer trends. Despite limitations, these results demonstrate the potential of LSTM models to reconstruct daily soil CO 2 efflux and reduce estimation uncertainties from sparse observations.

Smykalov, Valerie [Pennsylvania State University, ↗

DOE OSTI2025

Enhanced methanol production from photothermal CO 2 reduction via multilevel interface design

Photothermal CO 2 hydrogenation is a promising route to produce methanol as a sustainable liquid solar fuel. However, most existing catalysts require a combination of solar irradiation and additional heat input to achieve a satisfactory reaction rate. For the few that can be driven solely by light, their reaction rates are one order of magnitude lower. We develop a photothermal catalyst with multilevel interfaces that achieves improved methanol production from photothermal CO 2 hydrogenation without external heat. The catalyst features a layered structure comprising Cu/ZnO/Al 2 O 3 (CZA) covered by oxidized carbon black (oCB), where the oCB/CZA interface promotes efficient heat generation and transfer, and the Cu/oxide interface contributes to high catalytic activity. Under a mild pressure of 8 bar, our oCB/CZA catalyst shows a methanol selectivity of 64.7% with a superior production rate of 4.91 mmol·g cza −1 ·h −1 , at least one order of magnitude higher than other photothermal catalysts solely driven by light. This work demonstrates a photothermal catalyst design strategy for liquid solar fuel production.

CO2 hydrogenation↗

DOE OSTI2019

Influence of Coordination Environment of Anchored Single-Site Cobalt Catalyst on CO 2 Hydrogenation

Heterogeneous catalysts generally have a variety of active-site structures due to the innate heterogeneity of the surface,resulting in complicated correlations between activity and active-site structure. Single site heterogeneous cobalt catalysts with a uniform catalytic surface were utilized as a platform to probe surface sensitive reactions; in this case CO 2 hydrogenation. It was found that atomically isolated cobalt single sites, which exist solely in the tetrahedral Co 2+ coordination, exclusively form CO under typical CO 2 methanation conditions,while cobalt clusters yielded the highest rate of CO 2 reactionand began to form methane. Utilizing the principles of Ostwald Ripening to probe the ensemble effects for CO 2 hydrogenation, the transition from atomic isolation to small clusters of atoms to nanoparticles was explored. Furthermore, the chemical structure of the cobalt was elucidated primarily via X-Ray Absorption Spectroscopy (XANES/EXAFS) and X-Ray Photoelectron Spectroscopy (XPS).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Scoping Study of Integrated Geothermal CO 2 Heat Pump and Water Well System in Cold Climate Region (CRADA Final Report)

15 GEOTHERMAL ENERGY↗

DOE OSTI2022

Catalytic Tandem CO 2 –Ethane Reactions and Hydroformylation for C3 Oxygenate Production

The strategy of tandem hydroformylation reaction for C3 oxygenate production from CO 2 and ethane represents an opportunity of simultaneously upgrading greenhouse gas CO 2 and the large-reserved shale gas into value-added liquid products. One of the challenges is how to tune and achieve the appropriate ethylene/CO/H 2 ratios for the downstream hydroformylation. Herein, the desired ethylene/CO/H 2 ratios were analyzed and identified by considering different combinations of main and side-reactions of CO 2 and ethane, based on which the PtSn 3 /γ-Al 2 O 3 catalyst was identified as promising to enable the catalytic tandem hydroformylation reaction. Further, the combined studies of reactor evaluation, in situ and ex situ characterization and theoretical calculations revealed that the Pt cluster/SnO x interfacial structures dominated the simultaneous dehydrogenation and dry reforming of ethane, thereby allowing the co-formation of ethylene, CO and H 2 that were subsequently converted to C3 oxygenates in the tandem hydroformylation reactor. The current work not only demonstrates the design principles of suitable catalysts for the tandem-reactor strategy, but also highlights the utilization of CO 2 and shale gas to produce value-added oxygenate products.

03 NATURAL GAS↗

DOE OSTI2024

Mixing-Controlled Compression Ignition Combustion with Low-Lifecycle-CO 2 Fuels

Reducing lifecycle carbon-dioxide (CO 2 ) and toxic emissions via electrification or switching to carbon-free fuels is not currently feasible for many off-road, rail, and marine applications. This is due to factors including excessive cost, weight, or size of a battery of sufficient capacity to meet the application requirements, lack of infrastructure, insufficient time for recharging, demanding duty cycles, and severe ambient conditions. The guiding vision for the activities described herein is to enable rapid, cost-effective reductions of the environmental impacts of such applications by using improved, high efficiency engine combustion strategies with currently available and emerging low lifecycle-CO 2 fuels (LLCFs). This report summarizes progress toward achieving this vision in two project areas. The first is a Technology Commercialization Fund (TCF) project focused on facilitating the commercialization of ducted fuel injection (DFI) with LLCFs. The second is a more fundamental, Advanced Combustion Engines (ACE) research project focused on elucidating a new strategy called lean mixing-controlled combustion (LMCC) for use with emerging LLCFs.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2022

CO 2 fertilization of terrestrial photosynthesis inferred from site to global scales

Significance The magnitude of the CO 2 fertilization effect on terrestrial photosynthesis is uncertain because it is not directly observed and is subject to confounding effects of climatic variability. We apply three well-established eco-evolutionary optimality theories of gas exchange and photosynthesis, constraining the main processes of CO 2 fertilization using measurable variables. Using this framework, we provide robust observationally inferred evidence that a strong CO 2 fertilization effect is detectable in globally distributed eddy covariance networks. Applying our method to upscale photosynthesis globally, we find that the magnitude of the CO 2 fertilization effect is comparable to its in situ counterpart but highlight the potential for substantial underestimation of this effect in tropical forests for many reflectance-based satellite photosynthesis products.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Ultra-Low SWaP CO 2 Sensing for Demand Control Ventilation (Final Report)

In this project PARC and Energy ETC aimed to develop an ultra-low cost, size, weight, and power (SWaP) printed CO 2 sensor system for occupancy detection to enable Demand Control Ventilation (DCV) on a per-room basis. The CO 2 sensor technology is based on the temperature variation when CO 2 reversibly physisorbs to a highly conductive and high surface area sorbent surface, and is compatible with integration with PARC innovations in printed sensors and flexible electronics, for which PARC is a globally leading research center. The printed CO 2 sensor itself is designed to be compatible with PARC’s “peel-and-stick” platform of ultra-low power, low-cost, distributed sensors, and to facilitate real-time DCV based on overall indoor air quality (IAQ). Previously, PARC has developed flexible hybrid electronics (FHE) compatible materials to measure humidity, temperature, light, strain, and gases such as carbon monoxide, methane, ammonia, and hydrogen sulfide. Through this project, PARC developed FHE-compatible materials to measure CO 2 . Thus, with one <$15 FHE “peel-and-stick” based sensor node, a building management system (BMS) will be able to capture a complete picture of the indoor environment. This includes IAQ, light, temperature, and other comfort factors that impact building operations. Combined with optimized DCV, this low-cost sensor capability can be a key enabler of annual primary energy savings of ~ 0.3-0.4 Quad in commercial buildings while ensuring healthy IAQ. Energy ETC is a leader in supplier-agnostic BMS deployments and will design the commissioning and deployment procedures to maximize system interoperability.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗