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DOE OSTI2025

Understanding of Ag Nanocatalysts for Electrocatalytic CO2 Conversion: Effects of Particle Size and Carbon Support

In this talk, we combined ultrahigh vacuum (UHV) surface science techniques, electrochemical measurements, and computational modeling to investigate Ag based electrocatalysts for CO2 reduction reaction (CO2RR). Our goal is to understand the critical characteristics governing the activity and selectivity of Ag electrocatalysts. Ag electrocatalysts were grown on highly oriented pyrolytic graphite (HOPG) in the UHV chamber, characterized with X-ray photoelectron spectroscopy (XPS) and scanning tunneling microscopy (STM), and then tested in a custom-built gastight H-cell. Supported by computational modeling based on density functional theory (DFT) calculations and microkinetic modeling (MKM), our studies revealed a strong size-dependent electrocatalytic CO2-to-CO conversion of the Ag nanoparticle electrocatalysts with average particle diameter between 2 to 6 nm. Smaller diameter (< 3 nm) particles favored H2 evolution reaction (HER) due to a high population of Ag edge sites, whereas larger diameter particles favored CO2RR as the population of Ag(100) surface sites grew. We further discovered that electronic interactions between small diameter Ag particles and highly defective carbon supports could break the size-dependent CO2RR reactivity, resulting in highly selective (CO Faradaic Efficiency > 90%) and active Ag nanoparticle electrocatalysts with sizes < 2 nm diameter. This knowledge is key to understand electrocatalysts performance and to ultimately guide electrocatalyst design

Ag nanoparticles↗

DOE OSTI2025

Fracture Network Quantification during CO2 Injection

This is the presentation prepared for the ARMA 2025 (59th US Rock Mechanics/Geomechanics Symposium) Conference held in Santa Fe, New Mexico, June 8-11, 2025. Accurate mapping and quantification of these networks are essential to ensure the integrity of CO2 storage reservoirs, understand and reduce potential leakage, and maintain long-term environmental safety. This study presents a novel machine learning-driven approach, integrated with geomechanical analysis, to quantify fracture networks and assess their spatial distribution during CO2 injection. This paper combines microseismic monitoring data with principles of hydraulic diffusivity and geomechanical analysis to characterize reservoir scale fracture network. The novelty of our approach lies in its capacity to assimilate time-dependent pressure data and microseismicity into a cohesive framework, which not only identifies microseismic triggering fronts but also tracks fracture distribution during active injection. Besides, leveraging image log data and analysis our approach also provides another angle of the insights to solidate the fracture networks understanding and geomechanical impacts. Key results from our study include the detection of over 100 distinct fracture clusters across the injection site, with fracture orientations strongly correlated with the prevailing in-situ stress field.

CO2 storage and sequestration↗

DOE OSTI2025

Solid Amine CO2 Adsorbent Degradation: Insights from Experiments and Atomistic Simulations

Direct air capture (DAC) has received significant attention this decade as a viable solution to limit global warming, although large-scale deployment is currently not economically feasible. To reach the ambitious cost target set by the U.S. of $100/ton CO2 captured and stored, significant improvements must be made to sorbent lifetime and capacity. Aminosilanes grafted onto silica supports are promising candidates for deployment in DAC systems due to their relatively high oxidative stability and low regeneration temperature. Despite myriad advancements in the field, there still exists a fundamental knowledge gap relating sorbent structure to performance. In this work, we grafted various aminosilanes onto the highly porous silica SBA-15 and characterized both oxidative stability and CO2 capacity. Material properties systematically investigated included amine moiety (primary vs. secondary), silane group structure, number of linkages to the silica support, and co-addition of impregnated amines (e.g., PEI), among others. A fixed bed system was used to execute accelerated degradation studies in the presence of humidity and varying temperatures to simulate realistic operating conditions. Atomistic simulations were combined with the experimental results to gain mechanistic insight, ultimately informing the design of next-generation materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Supercritical CO2 Recuperators, Presented at The ASME Turbo Expo 2017, June 29, 2017, by Dr. John Kelly, President, Altex Technologies Corporation

Closed Brayton super-critical CO2 power cycles are well suited to waste heat bottoming cycles, due to their increased efficiency and compactness, relative to Rankine steam bottoming cycles. Since waste heat applications would be retrofits, the power system compactness is important. To achieve high efficiency, these power cycles require high pressure recuperative type heat exchangers, of substantial heat duty. Current Printed Circuit Heat Exchangers (PCHE), originally developed for high pressure gas and oil applications, can be used as recuperators, but costs are higher than desired. Altex is developing a purpose-built high pressure and effectiveness recuperator to provide the reliability, compactness, performance and pressure capability of current recuperators, but at a reduced cost. The High Effectiveness Low Cost (HELC) recuperative heat exchanger design yields volume and weight metrics of .0024 m3/UA and 10.2 kg/UA, which are 4% and 77.3% below recuperator target metrics, respectively. A 50 kW test article was designed and fabricated. Performance tests on water and oil showed that the HELC design model could predict heat transfer, to within 10% of the measured value. This model was then used to project HELC performance, when operating on supercritical CO2. Besides performance tests, the test article was hydrostatically tested, for integrity at up to 4,000 psi pressure. At these conditions, some distortion of channels was encountered. To mitigate distortion, the inserts were redesigned and these results were used to project the cost of 500 kW and 5,083 kW HELC units. The cost metric for the 5,083 kW unit was determined to be $1,349/UA, which is 10% lower than the recuperator desired cost metric desired target of $1,500/UA. In addition, the 5,083 kW unit HELC cost of $61.09/kW is 33.6% lower than the $92/kW estimated cost for a PCHE. Hydrostatic pressure tests, at up to 4,000psi, showed that the unit did not leak. However, channels were distorted at this pressure differential. Design updates to minimize stress concentrations and distortion were prepared and analyzed, to show that distortion could be controlled, but to date tests have not been run to prove the design. Project results show the potential of the HELC approach, but more work is required to confirm this potential, at the larger scales of interest.

14 SOLAR ENERGY↗

DOE OSTI2020

High Effectiveness, Compact, High Pressure and Low-Cost Recuperator, Presented at The Fifth International Symposium – Super-Critical CO2 Power Cycles, San Antonio, Texas, March 28-31, 2016, by Dr. John Kelly, President, Altex Technologies Corporation

14 SOLAR ENERGY↗

DOE OSTI2024

Evaluating Impacts of Sustainable Aviation Fuel Production with CO2-to-Fuels Technologies on High Renewable Share Power Grids

This paper investigates the impact of Sustainable Aviation Fuel production using CO2-to-Fuels technologies on a future power grid with a high share of renewable energy. We focus on understanding the implications of the 2050 SAF production goal on the U.S. power system's long-term planning, encompassing generation, transmission, and cost analysis. Via the Regional Energy Deployment System (ReEDS) model, we developed a detailed SAF electricity demand model based on a low-temperature electrolysis-syngas fermentation-ethanol pathway. Four SAF target scenarios which aims to meet 10%, 15%, 20%, and 27% of SAF demand by 2050. These scenarios are exhaustively simulated to assess their impact on the power grid. Our results reveal that increasing SAF demand will result in higher electricity requirements, as well as expanded generator and transmission capacities, leading to an overall rise in system costs. However, these impacts are manageable within the broader context of U.S. capacity expansion plans. This study provides valuable insights into incorporating the CO2-to-Fuels electricity demand model and other carbon capture technologies in power system planning, emphasizing their significance in shaping a sustainable energy future.

BIOMASS FUELS,POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Evaluating Impacts of Sustainable Aviation Fuel Production with CO2-to-Fuels Technologies on High Renewable Share Power Grid: Preprint

This paper investigates the impact of Sustainable Aviation Fuel (SAF) production using CO2-to-Fuels technologies on a future power grid with a high share of renewable energy. We focus on understanding the implications of the 2050 SAF production goal on the U.S. power system's long-term planning, encompassing generation, transmission, and cost analysis. Via the Regional Energy Deployment System (ReEDS) model, we developed a detailed SAF electricity demand model based on a low-temperature electrolysis-syngas fermentation-ethanol pathway. Four SAF target scenarios which aimto meet 10%, 15%, 20%, and 27% of SAF demand by 2050. These scenarios are exhaustively simulated to assess their impact on the power grid. Our results reveal that increasing SAF demand will result in higher electricity requirements, as well as expanded generator and transmission capacities, leading to an overall rise in system costs. However, these impacts are manageable within the broader context of U.S. capacity expansion plans. This study provides valuable insights into incorporating the CO2-to-Fuels electricity demand model and other carbon capture technologies into power system planning, emphasizing their significance in shaping a sustainable energy future.

BIOMASS FUELS,ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Fracture Network Quantification during CO2 Injection

This is the conference paper accompanying an oral presentation at the ARMA 2025 (59th US Rock Mechanics/Geomechanics Symposium) Conference held in Santa Fe, New Mexico, June 8-11, 2025. Accurate mapping and quantification of these networks are essential to ensure the integrity of CO2 storage reservoirs, understand and reduce potential leakage, and maintain long-term environmental safety. This study presents a novel machine learning-driven approach, integrated with geomechanical analysis, to quantify fracture networks and assess their spatial distribution during CO2 injection. This paper combines microseismic monitoring data with principles of hydraulic diffusivity and geomechanical analysis to characterize reservoir scale fracture network. The novelty of our approach lies in its capacity to assimilate time-dependent pressure data and microseismicity into a cohesive framework, which not only identifies microseismic triggering fronts but also tracks fracture distribution during active injection. Besides, leveraging image log data and analysis our approach also provides another angle of the insights to solidate the fracture networks understanding and geomechanical impacts. Key results from our study include the detection of over 100 distinct fracture clusters across the injection site, with fracture orientations strongly correlated with the prevailing in-situ stress field.

CO2 storage and sequestration↗

DOE OSTI2025

Experimental Investigation of Vapor Formation in Liquid CO2 Flow Through a Converging-Diverging Nozzle

Carbon dioxide is an attractive working fluid for many cycles, including for pumped thermal energy storage (PTES). A challenge with some proposed sCO2 PTES cycles is the operation of sCO2 machinery outside the typical bounds of experience, with local phase change from the liquid state being particularly unknown. Presently, there is insufficient data in the literature regarding multiphase CO2 to adequately design a multiphase-tolerant turbine, so generation of foundational data is required. This experimental study investigates the flow characteristics of sub-sonic liquid CO2 undergoing expansion and phase change in a converging-diverging nozzle. The nozzle is instrumented to measure static pressure, unsteady pressure, temperature, and density. The static pressure transducers are located at 27 axial locations to accurately characterize the pressure profile in the nozzle. High-accuracy RTDs are located at the entrance and exit of the nozzle, and three dynamic pressure transducers are strategically located to capture any unsteady phenomena. During testing, values of mass flow and nozzle inlet pressure are swept to vary the pressure drop and fluid properties. The measured total pressure drop in the nozzle is compared to a homogenous model and the Lockhart-Martinelli correlation method, with the latter predicting loss quite closely. The resulting data set is valuable for validating multiphase numerical models in a simple geometry before implementation of these models in turbomachinery design.

25 ENERGY STORAGE↗

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↗

DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗

DOE OSTI2020

Cross-Linked Polyphosphazene Blends as Robust CO2 Separation Membranes

An effective cross-linking technique allows a viscous, highly gas permeable hydrophilic polyphosphazene to be cast as solid membrane films. By judicious blending with other polyphosphazenes to improve mechanical properties, a membrane exhibiting the highest CO2 permeability (610 barrer) combined with good CO2/N2 selectivity (35) among polyphosphazenes is described here. The material demonstrates performance stability after 500 hours of exposure to a coal-fired power plant flue gas, making it attractive for use in carbon capture applications. Its CO2/N2 selectivity under conditions up to full humidity is also stable, and although the gas permeability does decline, the performance is fully recovered upon drying. The high molecular weight of these heteropolymers also allows them to be cast as a thin selective layer on an asymmetric porous membrane, yielding CO2 permeance of 1200 GPU, CO2/N2 pure gas selectivity of 31, which does not decline over 2000 hours due to physical aging. In addition to gas separation membranes, this cross-linked polyphosphazene can potentially be extended to other applications such as drug delivery or proton exchange membranes which take advantage of the polyphosphazene’s versatile chemistry.

Kusuma, Victor↗

DOE OSTI2026

Enabling Stable and Salt-Free Formic Acid Production via Reactive Interface Optimization in Forward-Bias Bipolar-Membrane CO2 Electrolyzers

Electrochemical conversion of CO2 to liquid products is limited by parasitic reactions that consume products and destabilize operation. Here, we show that salt-free formic acid synthesis in a forward-bias bipolar-membrane CO2 electrolyzer is governed by a coupled reaction-transport instability driven by parasitic anode formic acid oxidation. Operando mass spectrometry reveals that this process proceeds through CO-mediated poisoning, identifying catalyst tolerance to CO as a key descriptor of anode selectivity. Among the catalysts examined, PtRu/C preferentially promotes hydrogen oxidation over formic acid oxidation. Coupling this catalyst with transport-interface engineering improves product removal, enhances Faradaic and energy efficiency, and enables stable operation at 200 mA/cm2 for 190 h with a voltage decay of 0.64 mV/h. Techno-economic analysis indicates an 18% reduction in minimum selling price and highlights product concentration as the dominant cost lever. These results establish a general framework for suppressing product oxidation in liquid-product electrolyzers.

Hu, Leiming↗

DOE OSTI2026

Regulation of Energy and Mass Transport in a Hydrogen-Bonded Framework for Visible-Light-Driven CO2 Reduction in Water

Photoenzymatic reduction of CO2 to formate is a promising strategy for carbon valorization, yet its efficiency is still limited by inefficient energy and mass transport. Here, we design a series of isostructural hydrogen-bonded organic frameworks (HOFs) that establish confinement effects to promote photocatalytic NADH regeneration and the subsequent NADH-dependent enzymatic CO2-to-formate reduction. We demonstrate that spatial confinement within the framework channels localizes exciton migration to nanoscale domains and promotes interfacial dissociation. Additionally, Rh-induced electronic-structure modulation enables ultrafast electron transfer, while the intrinsic hydrogen-bond network furnishes directional proton conduction to NAD+. These synergistic regulations afford a photocatalytic NADH regeneration efficiency of 99.8% with a record apparent quantum efficiency of 32.8%, and drive formate production at a rate of 3020 μmol g-1 h-1 with 100% selectivity─the highest rate reported to date for all light-driven systems in water. The HOF-based catalyst retains 86.3% of its initial activity over five cycles, highlighting its robustness. This work offers mechanistic insight into how microenvironment engineering within HOF architectures regulates energy and mass transport in photoenzymatic catalysis, paving the way for the rational design of advanced hybrid catalytic systems.

Xu, Jiaxing↗

DOE OSTI2019

Antarctic Sea Ice Expansion, Driven by Internal Variability, in the Presence of Increasing Atmospheric CO2

A number of physically-based hypotheses have been proposed to explain the surprising expansion of Antarctic sea ice area (SIA) over the satellite era (1979 to 2015). Here, we use a fully-coupled state-of-the-art global climate model to show that internal variability alone can produce such multidecadal periods of Antarctic SIA expansion even as atmospheric CO2 increases at observed rates and the planet warms. When our model is started from a relatively warm Southern Ocean state, Antarctic SIA sometimes (in one of three ensemble members) expands over multidecadal time scales at a rate comparable to that over the satellite era. SIA expansion occurs concurrently with rising atmospheric CO2 and warming global surface temperatures, and SIA trends by region and sector resemble those over the satellite era. Our results suggest that internal variability, particularly on long time scales over the Southern Ocean, may suffice to explain Antarctic SIA expansion over the satellite era.

Singh, Hansi AK↗

DOE OSTI2021

Winter precipitation changes in California under global warming: Contributions of CO2, uniform SST warming, and SST change patterns

Climate models project a wetting winter over California, distinct from the drying in all other Mediterranean climate regions under warming. Dynamic effect via an eastward extension of the westerly jet stream over the North Pacific is the root cause for the wetting California. Utilizing four sets of prescribed-SST (sea surface temperature) simulations, the relative effects of direct CO2 radiative forcing, uniform SST warming, and SST change pattern are investigated. The wetting winter is dominated by uniform SST warming mainly through its effect on the jet extension. As a fundamental response to the enhanced upper-tropospheric warming in the tropics, the jet extension in coupled simulations is well reproduced under uniform SST warming and robust among models. An El Niño-like SST warming pattern has a secondary contribution to the jet extension via atmospheric teleconnection, but with large inter-model spread. Relative to the SST forcing, the direct CO2 radiative effect is negligible.

Dong, Lu↗

DOE OSTI2022

Laboratory tests of CO2 laser collective Thomson scattering for measurements of ion temperature in the divertor

Collective Thomson scattering (CTS) is a diagnostic method that measures the ion velocity distribution of a plasma. CO2 laser CTS measurements are challenging because of the inherently small Doppler broadening and scattering signals that are difficult to detect. We implemented a heterodyne detection scheme to measure spectrum changes of less than a GHz. To maximize the collected light at small scattering angles, we designed a unique light collection approach consisting of a customized conical-shaped (axicon) lens with a hole in the center. The axicon lens is used to collect the scattered light emitted within an annular cross-section from the scattering volume while the probe beam is passed through the hole at the center of the lens. The performance of the heterodyne detection scheme and annular collection approach was demonstrated using a Transverse Excited Atmospheric pressure CO2 laser with a pulse energy of 160 mJ at λ = 10.59 µm.

Instruments & Instrumentation↗

DOE OSTI2020

Solar geoengineering may not prevent strong warming from direct effects of CO2 on stratocumulus cloud cover

Discussions of countering global warming with solar geoengineering assume that warming owing to rising greenhouse gas concentrations can be compensated by artificially reducing the amount of sunlight Earth absorbs. However, here we show that solar geoengineering may not be fail-safe to prevent global warming because CO2 has direct effects on cloud cover: it reduces cloud cover by modulating the longwave radiative cooling within the atmosphere, which is not mitigated by solar geoengineering. We use high-resolution simulations of clouds to show that under a sustained solar geoengineering scenario, the direct CO2 effects may lead to loss of subtropical stratocumulus clouds at concentrations above 1700~ppm. Because stratocumulus clouds cover large swaths of subtropical oceans and cool Earth by reflecting incident sunlight, their loss would trigger strong (about 5 K) global warming. Thus, the results highlight that, at least in an extreme scenario, solar geoengineering may be incapable to counter greenhouse-gas driven global warming.

Schneider, Tapio↗