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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Thermal Integration of Advanced Nuclear Reactors with a Reference Refinery, Methanol Synthesis, and a Wood Pulp Plant (Rev.1)

The present report is intended to provide process flow diagrams (PFDs) and energy and mass balance data sheets for a U.S. industrial sector subset with which nuclear heat and power could be integrated—a subset that includes the oil refining, methanol and pulp and paper industries. Coupling options for integrating nuclear energy into these industries are quantitatively outlined for reference systems, and future work will extend this analysis in greater detail. Opportunities for integrating small modular nuclear reactors (SMNRs) were investigated for each of the industrial process configurations. Aspen HYSYS and Cycle-Tempo models for a high-temperature gas-cooled reactor were developed to evaluate the proposed integration. This introductory evaluation provides a general description and assessment of the operating principles, reactor coolant core outlet temperature, and reactor size to be integrated with industry. The industrial processes of oil refining and the production of methanol, pulp and paper were simulated by using Aspen HYSYS, Aspen Plus, and the PRELIM (Petroleum Refinery Life Cycle Inventory Model) tool to develop process details. Cycle-Tempo models then extend the process modeling results to obtain net energy demands (e.g., heat, steam, and electricity) when accounting for process steam and waste heat recovery. This information is intended to foster the analysis of integrating an SMNR to decarbonize industrial facilities. The SMNR would provide reliable, competitive, and sustainable clean energy while reducing carbon emissions and other environmental impacts, such as water withdrawals, consumption, and contamination. The refining industry, exhibited in Figure ES1, is a leading consumer of fossil -fuel-based heat, power, and hydrogen in the U.S. industrial sector, generating over 164 million metric tons (MMT) of CO 2 emissions in 2023. The overall mass and energy pertaining to a generalized complex refinery in the United States is reflected in Figure ES1, along with energy metrics regarding integration with a nuclear power plant (NPP). Data sheets were developed to indicate the energy requirements for the overall refinery and each refinery process. The data sheet for the overall refinery is shown in Table ES2.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Modular Integrated System for Carbon-Neutral Methanol Synthesis Using Direct Air Capture and Carbon-Free Hydrogen Production

This study investigates the development and economic analysis of a modular integrated system for carbon-neutral methanol synthesis, leveraging direct air capture (DAC) and solid oxide electrolysis cells (SOEC) for carbon dioxide and hydrogen production, respectively. The proposed system integrates a novel building-based DAC process, functionalized solid sorbents, and low-energy SOEC technology, aiming to minimize operational and capital costs. A comparison between the base case system (1,000 t methanol/year) and a scaled-up model (14,758 t methanol/year) reveals significant improvements in efficiency and economic feasibility. The scaled-up system achieves a levelized cost of methanol (LCOM) of $740/t, a 7.5% reduction compared to that of conventional DAC-based systems, while utilizing existing building HVAC infrastructure for air handling. Detailed sensitivity analyses were conducted, evaluating the effects of plant capacity and air flow rate on the LCOM, demonstrating the scalability of the building-based DAC system. The cradle-to-gate life cycle analysis shows that the proposed process using renewable-sourced electricity achieves a 38% reduction in greenhouse gas (GHG) emission compared to reported values of green methanol production technologies that use a conventional DAC and a conventional methanol synthesis catalyst. When fossil-sourced electricity is used in the proposed process, it leads to about a 37.5% reduction in GHG emission in comparison to reported values for conventional methanol production technologies using steam methane reforming technology and fossil-sourced electricity.

alcohols↗
DOE OSTI2026

Tuning Methanol Transformation Pathways for Sustainable Steam Reforming: Na-Promotion Effects on Ag/m-ZrO 2 Catalysts

This work investigates the influence of sodium promotion on Ag/m-ZrO 2 catalysts for methanol steam reforming (MSR), focusing on activity, selectivity, surface chemistry, and mechanistic pathways. Temperature programmed reduction (TPR), XANES/EXAFS, CO 2 TPD, DRIFTS, and temperature programmed surface reaction methods were combined with fixed bed MSR testing to develop an integrated structure–function understanding of Na-modified Ag-ZrO 2 interfaces. Na addition systematically increases surface basicity, stabilizes strongly basic O 2− sites, and weakens the ν(CH) vibrational mode of surface formate, thereby facilitating C–H bond scission and accelerating decarboxylation to CO 2 . At moderate promoter levels (0.5–1.0 wt.% Na), the catalysts show significantly enhanced CO 2 selectivity and increased conversion relative to unpromoted Ag/m-ZrO 2 , while CH 4 formation remains negligible. Excessive Na (≥1.8 wt.%) leads to slower formate decomposition, greater carbonate stabilization, and suppressed conversion, revealing a narrow optimum around 1 wt.% Na. Short-term stability testing demonstrates steady conversion and product selectivity for both unpromoted and Na-promoted catalysts, with the latter maintaining markedly higher CO 2 selectivity. Although Pt/YSZ retains far superior intrinsic activity at ~10× higher space velocity, Ag offers a cost-advantaged alternative where lower cost metals are desirable. Collectively, these findings show that Na promotion enables tunable MSR selectivity on Ag/m-ZrO 2 by directing formate decomposition toward the CO 2 -forming pathway.

CO2 selectivity↗
DOE OSTI2025

CO 2 Adsorption and Hydrogenation on Inverse InO x /Cu(111) Catalysts: Active Role of the Oxide–Metal Interface

The direct conversion of carbon dioxide (CO 2 ) into methanol via hydrogenation is essential for industrial applications. Recent studies on catalysts that contain an inverse oxide/metal configuration have shown very good catalytic performance for the CO 2 hydrogenation to methanol process. Here, in this study, we investigated the behavior of indium oxide-Cu(111) interfaces under pure CO 2 and CO 2 /H 2 mixtures using synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS). Initially, a single layer of copper oxide (Cu x O) was grown on the Cu(111) surface by controlled oxidation. On this surface, indium was deposited at room temperature. Oxygen atoms transferred from Cu x O/Cu(111) to the indium metal upon deposition, forming In-O-Cu bonds and active interfaces. Although Cu(111) is not very active for the binding and activation of CO 2 , the formed InO x -Cu(111) interfaces had no problem adsorbing and dissociating the molecule at room temperature. Reaction of CO 2 with H 2 on InO x -Cu(111) yielded surface-bound H 3 CO, CO 2 δ− , CO 3 , and CH x species that are typical intermediates in the production of methanol and other oxygenates. The InO x -Cu(111) interface underwent dynamic chemical changes under reaction conditions, forming In-Cu alloys at low indium coverages (< 0.05 monolayer), while at higher indium coverages a mixture of an In-Cu and InO x was detected in XPS. These findings indicate that InO x /In-Cu interfaces can play a key role in processes aimed at the trapping and valorization of CO 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2022

Computer-aided process intensification of natural gas to methanol process

The recent revolution in shale gas has presented opportunities for distributed manufacturing of key commodity chemicals, such as methanol, from methane. However, the conventional methane-to-methanol process is energy intensive which negatively affects the profitability and sustainability. Here an intensified process configuration that is both economically attractive and environmentally sustainable. This flowsheet is systematically discovered using the building block-based representation and optimization methodology. The new process configuration utilizes membrane-assisted reactive separations and can have as much as 190% higher total annual profit compared to a conventional configuration. Additionally, it has 57% less CO 2 -equivalent greenhouse gas emission. Such drastic improvement highlights the advantages of building block-based computer-aided process intensification method.

42 ENGINEERING↗
DOE OSTI2023

Optimization and understanding of ZnO nanoarray supported Cu-ZnO-Al 2 O 3 catalyst for enhanced CO 2 -methanol conversion at low temperature and pressure

Cu-ZnO-Al 2 O 3 is the most widely applied catalyst for CO 2 hydrogenation to methanol. However, it is still a challenge to produce methanol using this catalyst under low-temperature (<250 °C) and low-pressure (<10 bar) conditions with desirable yield and selectivity. In this work, by tuning the experimental processing parameters such as solvent, loading amount, and annealing temperature, highly improved ZnO nanoarray supported Cu-ZnO-Al 2 O 3 catalysts have been successfully demonstrated. Here, by using organic solvent (N,N-dimethylformamide (DMF), acetone, or isopropanol) for dip-coating loading process instead of deionized (DI) water, Cu-ZnO-Al 2 O 3 nanocatalysts was comparatively better dispersed on the nanorod array support with populated and abundant active sites, thus enhancing the methanol yield. With the control of the loading amount and annealing temperature, finely distributed Cu nanoparticles were obtained on the ZnO nanorod surfaces to enhance the interactions between Cu and ZnO nanorod surfaces. Further improvement of the catalyst performance is demonstrated by tuning the reaction space velocity. At 200 °C and 10 bar conditions, the optimized catalyst achieved a methanol yield of 6.46 mol h –1 kg –1 with 100 % selectivity. The good stability after prolonged testing of the catalysts demonstrates the potential practical implementation. The in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) measurements under the 1 bar reveal that the CO 2 hydrogenation to methanol on the ZnO nanoarray supported Cu-ZnO-Al 2 O 3 catalyst follows the CO reaction pathway, due to the surface oxygen vacancies on ZnO nanorods which facilitate CO 2 dissociation.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Biological conversion of methane to methanol at high H 2 S concentrations with an H 2 S-tolerant methanotrophic consortium

To develop biological biogas to methanol conversion technology without costly hydrogen sulfide (H 2 S) removal, a high H 2 S tolerant methanotrophic consortium (HTMC), was enriched from an anaerobic digester effluent in presence of 5.64 g/m 3 H 2 S in the gas phase. The HTMC can grow stably and produce methanol under conditions with CH 4 /air mixtures containing 5.64 g/m 3 of H 2 S. There is no significant (p>0.05) difference in cell yield or CH 4 to methanol conversion efficiency between trials with different H 2 S concentrations from 0 g/m 3 to 5.64 g/m 3 . Further, under optimal conditions, a cell yield of 0.333 g cells/g CH 4 , a methanol concentration of 0.28 mg/mL, and a CH 4 to methanol conversion efficiency of 0.22 mol/mol were obtained, respectively. Besides methanotrophs (14.85%) and other bacteria, Cyanobacteria were also identified in the HTMC with a high abundancy (32.16%), which could broaden the application of HTMC for simultaneous utilization of CH 4 and CO 2 from raw biogas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Structural and Chemical Evolution of an Inverse CeO x /Cu Catalyst under CO 2 Hydrogenation: Tunning Oxide Morphology to Improve Activity and Selectivity

Small nanoparticles of ceria deposited on a powder of CuO display a very high selectivity for the production of methanol via CO 2 hydrogenation. CeO 2 /CuO catalysts with ceria loadings of 5%, 20%, and 50% were investigated. Among these, the system with 5% CeO x showed the best catalytic performance at temperatures between 200 and 350 °C. The evolution of this system under reaction conditions was studied using a combination of environmental transmission electron microscopy (E-TEM), in situ X-ray absorption spectroscopy (XAS), and time-resolved X-ray diffraction (TR-XRD). For 5% CeO x /Cu, the in situ studies pointed to a full conversion of CuO into metallic copper, with a complete transformation of Ce 4+ into Ce 3+ . Images from E-TEM showed drastic changes in the morphology of the catalyst when it was exposed to H 2 , CO 2 , and CO 2 /H 2 mixtures. Under a CO 2 /H 2 feed, there was a redispersion of the ceria particles that was detected by E-TEM and in situ TR-XRD. Finally, these morphological changes were made possible by the inverse oxide/metal configuration and facilitate the binding and selective conversion of CO 2 to methanol.

03 NATURAL GAS↗
DOE OSTI2021

Electrochemical conversion of coal-derived CO 2 into fuels and chemicals using a modified PEM electrolyzer. Final report

Opus 12 is developing an electrochemical process to convert CO 2 into chemicals and fuels. Using only CO 2 , water, and electricity as inputs, the electrochemical reduction of CO 2 could form the basis of an artificial carbon cycle that replaces a wide range of products that are currently derived from fossil fuel resources. We have developed a prototype that demonstrates high selectivity and current density for CO 2 conversion to CO, which can be used to make high-value products including methanol, acetic acid, polymers, and pharmaceuticals.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1996

The Composition of Planetesimal 5145 Pholus

We present a new spectrum of 5145 Pholus between 1.15 and 2.4 microns. We model this, and the previously published (0.4-1.0 microns) spectrum, using Hapke scattering theory. The 2.04 micron band of H2O ice is seen in absorption, as well as a strong band at 2.27 Am, interpreted as frozen methanol and/or the methanol photo product hexamethylenetetramine (HMT). The presence of small molecules is indicative of a chemically primitive surface, since heating removes the light hydrocarbons in favor of macromolecular carbon typically found in carbonaceous meteorites. The unusually red slope of Pholus' spectrum is matched by fine grains of Titan tholin, as found previously. Object 1993 HA2, which has an orbit similar to that of 5145 Pholus, is similarly red, but there are as yet no observations of absorption bands in its spectrum. We present a model for the composite spectrum of all spectroscopic and photometric data available for 5145 Pholus and conclude that this is a primitive object which has yet to be substantially processed by solar heat.

Cruikshank, D. P.↗
DOE OSTI2024

Reduction of CO to Methanol with Recyclable Organic Hydrides

We report the reaction steps for the selective conversion of a transition metal carbonyl complex to a hydroxymethyl complex that releases methanol upon irradiation with visible light have been successfully quantified in acetonitrile solution with dihydrobenzimidazole organic hydride reductants. Dihydrobenzimidazole reductants have been shown to be inactive toward H 2 generation in the presence of a wide range of proton sources and have been regenerated electrochemically or photochemically. Specifically, the reaction of cis-[Ru(bpy) 2 (CO) 2 ] 2+ (bpy = 2,2'-bipyridine) with one equivalent of a dihydrobenzimidazole quantitatively yields a formyl complex, cis-[Ru(bpy) 2 (CO)(CHO)] + , and the corresponding benzimidazolium on a seconds time scale. Kinetic experiments revealed a first-order dependence on the benzimidazole hydride concentration and an unusually large kinetic isotope effect, inconsistent with direct hydride transfer and more likely to occur by an electron transfer-proton-coupled electron transfer (EΤ-PCET) or related mechanism. Further reduction/protonation of cis-[Ru(bpy) 2 (CO)(CHO)] + with two equivalents of the organic hydride yields the hydroxymethyl complex cis-[Ru(bpy) 2 (CO)(CH 2 OH)] + . Visible light excitation of cis-[Ru(bpy) 2 (CO)(CH 2 OH)] + in the presence of excess organic hydride was shown to yield free methanol. Identification and quantification of methanol as the sole CO reduction product was confirmed by 1 H NMR spectroscopy and gas chromatography. The high selectivity and mild reaction conditions suggest a viable approach for methanol production from CO, and from CO 2 through cascade catalysis, with renewable organic hydrides that bear similarities to Nature's NADPH/NADP + .

14 SOLAR ENERGY↗
DOE OSTI2026

Evaluating CO 2 mitigation strategies in SAF biorefineries: Techno-economic and life cycle analysis

The aviation sector requires scalable decarbonization strategies, and lignocellulosic sustainable aviation fuel (SAF) represents a promising pathway. This study comparatively evaluates the techno-economic analysis and life cycle assessment (LCA) of three CO 2 management strategies integrated within a U.S.-based gasification–Fischer–Tropsch SAF biorefinery: (i) catalytic hydrogenation of captured CO 2 to methanol, (ii) geological CO 2 sequestration, and (iii) mineralization to sodium bicarbonate (NaHCO 3 ). Techno-economic analysis indicates that methanol synthesis requires approximately 26% higher capital investment and 33% higher operating costs than mineralization. Although methanol co-production generates the highest gross revenue, NaHCO 3 production reduces the SAF minimum selling price by approximately 38% relative to both methanol synthesis and geological sequestration pathways, reflecting a more balanced cost allocation through mineral co-product valorization. Geological sequestration lowers operating costs by nearly 50% compared with methanol synthesis but remains highly dependent on carbon credit mechanisms. LCA reveals substantial divergence in climate performance. Relative to methanol synthesis, sequestration improves net greenhouse gas performance by approximately 163%, transitioning the system from net-positive to net-negative emissions. Mineralization further enhances carbon mitigation, achieving roughly 85% greater carbon reduction than sequestration and over sixfold improvement relative to methanol synthesis within the defined system boundary. Sensitivity analysis identified hydrogen price, co-product market value, and process emissions as dominant drivers. Under baseline assumptions, CO 2 mineralization is found to offer the most balanced pathway.

Carbon capture and storage↗
DOE OSTI2024

A chemical kinetic analysis of knock propensity of methanol-to-gasoline fuel

Production of low carbon gasoline-like fuels such as methanol-to-gasoline (MTG) is a promising approach to achieve rapid greenhouse gas emission reduction of the transportation sector. Despite the fact that gasoline that meets the ASTM D4814 standard for automotive spark-ignition engine fuel can be readily produced from these processes, it is unclear how the composition of MTG may affect engine performance and emissions. Here, in this paper, a surrogate for an MTG is used to numerically study the effects of gasoline composition on knock propensity and on the sensitivity of knock to thermal and fuel stratification, to oxygen dilution and to nitric oxide from exhaust gas recirculation of residual gases. Simulations were performed in ANSYS CHEMKIN-PRO using a comprehensive chemical kinetic mechanism for gasoline surrogates, and results of the MTG surrogate were compared against those of a petroleum-based regular E10 gasoline, termed PACE-20. A premium-grade MTG fuel was also formulated by adding ethanol to the MTG surrogate, and results were compared against those of four premium-grade, gasoline-like fuels representative of future alternative gasoline formulations. Surrogates and mechanism were evaluated by comparison against experimental engine data, and the model showed high accuracy at stoichiometric conditions (mean absolute error of ignition timing equal to 1.46 crank angle degrees) but larger deviations at lean conditions (mean absolute error of ignition timing equal to 5.52 crank angle degrees). Despite the fact that the MTG surrogate has a RON 1.1 units higher than that of PACE-20, it may show higher knock propensity at medium temperature conditions due to a less intense NTC behavior. MTG autoignition was more temperature- and equivalence ratio-sensitive than that of PACE20, suggesting that MTG can benefit more from naturally-occurring thermal stratification or from induced fuel stratification of the end gas to mitigate knock intensity. The sensitivity of autoignition reactivity to oxygen dilution and to NO concentration was higher for MTG than for regular gasoline at medium loads, but the opposite trend was observed at high loads due to the effect of pressure on the low-temperature chemistry of regular gasoline. Approximately 14 % vol ethanol content was required to upgrade the octane rating of MTG from regular grade to premium grade. Adding 13.6 % vol ethanol made the fuel autoignition less sensitive to both oxygen dilution and NO content (ignition time varies approx. 17 % and 50 % less with oxygen dilution and NO addition, respectively, when adding ethanol at high engine loads).

02 PETROLEUM↗
NASA NTRS1980

Coal gasification systems engineering and analysis. Appendix C: Alternate product facility designs

The study of the production of methane, methanol, gasoline, and hydrogen by an add-on facility to a Koppers-Totzek based MBG plant is presented. Applications to a Texaco facility are inferred by evaluation of delta effects from the K-T cases. The production of methane from an add-on facility to a Lurgi based MBG plant and the co-production of methane and methanol from a Lurgi based system is studied. Studies are included of the production of methane from up to 50 percent of the MBG produced in an integrated K-T based plant and the production of methane from up to 50 percent of the MBG produced from an integrated plant in which module 1 is based on K-T technology and modules 2, 3, and 4 are based on Texaco technology.

Source record↗
DOE OSTI2022

Biomimetic Metal-Free Hydride Donor Catalysts for CO 2 Reduction

The catalytic reduction of carbon dioxide to fuels and value-added chemicals is of significance for the development of carbon recycling technologies. One of the main challenges associated with catalytic CO 2 reduction is product selectivity: the formation of carbon monoxide, molecular hydrogen, formate, methanol, and other products occurs with similar thermodynamic driving forces, making it difficult to selectively reduce CO 2 to the target product. Significant scientific effort has been aimed at the development of catalysts that can suppress the undesired hydrogen evolution reaction and direct the reaction toward the selective formation of the desired products, which are easy to handle and store. Inspired by natural photosynthesis, where the CO 2 reduction is achieved using NADPH cofactors in the Calvin cycle, in this study we explore biomimetic metal-free hydride donors as catalysts for the selective reduction of CO 2 to formate. Here, we outline our recent findings on the thermodynamic and kinetic parameters that control the hydride transfer from metal-free hydrides to CO 2 . By experimentally measuring and theoretically calculating the thermodynamic hydricities of a range of metal-free hydride donors, we derive structural and electronic factors that affect their hydride-donating abilities. Two dominant factors that contribute to the stronger hydride donors are identified to be (i) the stabilization of the positive charge formed upon HT via aromatization or by the presence of electron-donating groups and (ii) the destabilization of hydride donors through the anomeric effect or in the presence of significant structural constrains in the hydride molecule. Hydride donors with appropriate thermodynamic hydricities were reacted with CO 2 , and the formation of the formate ion (the first reduction step in CO 2 reduction to methanol) was confirmed experimentally, providing an important proof of principle that organocatalytic CO 2 reduction is feasible. The kinetics of hydride transfer to CO 2 were found to be slow, and the sluggish kinetics were assigned in part to the large self-exchange reorganization energy associated with the organic hydrides in the DMSO solvent. Finally, we outline our approaches to the closure of the catalytic cycle via the electrochemical and photochemical regeneration of the hydride (R–H) from the conjugate hydride acceptors (R + ). We illustrate how proton-coupled electron transfer can be efficiently utilized not only to lower the electrochemical potential at which the hydride regeneration takes place but also to suppress the unwanted dimerization that neutral radical intermediates tend to undergo. Overall, this account provides a summary of important milestones achieved in organocatalytic CO 2 reduction and provides insights into the future research directions needed for the discovery of inexpensive catalysts for carbon recycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2020

The Production and Potential Detection of Hexamethylenetetramine-Methanol in Space

Numerous laboratory studies of astrophysical ice analogues have shown that their exposure to ionizing radiation leads to the production of large numbers of new, more complex compounds, many of which are of astrobiological interest. We show here that the irradiation of astrophysical ice analogues containing H2O, CH3OH, CO, and NH3 yields quantities of hexamethylenetetramine-methanol (hereafter HMT-methanol; C7N4H14O) that are easily detectible in the resulting organic residues. This molecule differs from simple HMT, which is known to be abundant in similar ice photolysis residues, by the replacement of a peripheral H atom with a CH2OH group. As with HMT, HMT-methanol is likely to be an amino acid precursor. HMT has tetrahedral (T(d)) symmetry, whereas HMT-methanol has C1 symmetry. We report the computed expected infrared spectra for HMT and HMT-methanol obtained using ab initio quantum chemistry methods and show that there is a good match between the observed and computed spectra for regular HMT. Since HMT-methanol lacks the high symmetry of HMT, it produces rotational transitions that could be observed at longer wavelengths, although establishing the exact positions of these transitions may be challenging. It is likely that HMT-methanol represents an abundant member of a larger family of functionalized HMT molecules that may be present in cold astrophysical environments.

Materese, Christopher K.↗