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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Formation of (Rh–Fe)–FeO x Complex Sites Enables Methanol Synthesis from CO 2

Here, we addressed the challenges of designing catalysts for selective CO 2 hydrogenation by incorporating oxide Fe species onto Rh nanoparticles. Nanoscopic FeO x domains created a “reverse catalyst” structure (i.e., a metal oxide supported on a metal) that increased the density of interfacial sites compared to traditional supported catalysts. The contact between the metal nanoparticle and the oxide overlayer induced the formation of a surface Rh-Fe alloy that stabilize methoxy groups while suppressing hydrogenolysis to methane. Sites at FeO x -metal interfaces interact with CO 2 sevenfold stronger than sites on metal surfaces, show larger energy barriers to cleave the C-O bonds, and offer a barrierless pathway for hydrogenation of methoxy species to methanol. Consequently, the multifunctional sites over FeO x /Rh-Fe catalysts highlight and meet the requirements of a selective methanol catalyst: strong interaction with CO 2 to ensure high density of transition states; metal sites to activate and make hydrogen available to surface intermediates; and high energy barriers for C-O bond cleavage to form carbides. These synthesis and catalytic chemistries, demonstrated for Rh-Fe-FeO x interfaces, enable us to overcome the limitations to the design of methanol production catalysts.

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

Insights into the Surface Electronic Structure and Catalytic Activity of InO x /Au(111) Inverse Catalysts for CO 2 Hydrogenation to Methanol

In this article, the direct conversion of carbon dioxide (CO 2 ) into methanol (CH 3 OH) via low-temperature hydrogenation is crucial for recycling anthropogenic CO 2 emissions and producing fuels or high value chemicals. Nevertheless, it continues to be a great challenge due to the trade-off between selectivity and catalytic activity. For CO 2 hydrogenation, In 2 O 3 catalysts are known for their high CH 3 OH selectivity. Subsequent studies explored depositing metals on In 2 O 3 to enhance CO 2 conversion. Despite extensive research on metal (M) supported In 2 O 3 catalysts, the role of In-M alloys and M/In 2 O 3 interfaces in CO 2 activation and CH 3 OH selectivity remains unclear. In this work, we have examined the behavior of In/Au(111) alloys and InO x /Au(111) inverse systems during CO 2 hydrogenation using synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) and catalytic tests in a batch reactor. Indium forms alloys with Au(111) after deposition. The In-Au(111) alloys display high reactivity towards CO 2 and can dissociate the molecule at room temperature to generate InO x nanostructures. At very low coverages of In (≤ 0.05 ML), the InO x nanostructures are not stable under CO 2 hydrogenation conditions and the active In-Au(111) alloys produces mainly CO and little methanol. An increase in indium coverage to 0.3 ML led to stable InOx nanostructures under CO 2 hydrogenation conditions. These InO x /Au(111) catalysts displayed a high selectivity (~ 80 %) towards CH 3 OH production and an activity for CO 2 conversion that was at least 10 times larger than that of plain In 2 O 3 or Cu(111) and Cu/ZnO(000$\overline{1)}$ benchmark catalysts. The results of AP-XPS show that InO x /Au(111) produces methanol via methoxy intermediates. Inverse oxide/metal catalysts containing InOx open up a possibility for improving CO 2 → CH 3 OH conversion in processes associated with the control of environmental pollution and the production of high value chemicals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Novel inverse oxide/metal catalysts for methanol synthesis: impact of oxide–metal interactions and reversible morphological changes

Inverse oxide/metal catalysts have proved to be excellent systems for the generation of methanol by CO 2 hydrogenation or the partial oxidation of methane. These systems can exhibit unique structural and chemical properties due to the nano size of the oxide component and strong oxide–metal interactions. Recent studies for ZnO/Cu, CeO 2 /Cu, TiO 2/ Cu, MgO/Cu, In 2 O 3 /Cu, and In 2 O 3 /Au catalysts have shown large variations in the composition and morphology of the oxide overlayer as a function of temperature and chemical environment. These oxide–metal interfaces are able to react with CO 2 and CH 4 at room temperature, and both reactants have a strong influence on the physical and chemical properties of the catalysts. Under reaction conditions, switches between oxide–metal and metal–metal interfaces can take in the catalyst surface. A dynamic behavior that can be linked to a high selectivity for methanol production over systems such as ZnO/Cu, CeO 2 /Cu and In 2 O 3 /Au. Finally, this type of correlation deserves additional systematic studies since it could be a powerful tool for designing highly efficient catalysts for methanol synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A Pressure-Swing Process for Reactive CO2 Capture and Conversion to Methanol through Precise Control of Co-Located Active Sites in Dual Functional Materials

The goals of this project are to design and develop tailored dual-functional materials (DFMs) and the accompanying pressure-swing process for the reactive capture and conversion (RCC) of CO 2 to methanol, a vital product in the chemical market and a versatile precursor to fuels. Throughout this project, NREL researcher team has successfully developed 2 groups of DFM and associated cyclic RCC procedure to selectivity produce either methanol or CO, which is a major intermediate for methanol synthesis with commercially available technologies.

01 COAL, LIGNITE, AND PEAT↗
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↗
NASA NTRS1997

Commercialization of a Direct Methanol Fuel Cell System

This paper describes a major breakthrough in energy technology developed at the Jet Propulsion Laboratory that can be used in a wide variety of portable, remote, and transportation applications without polluting the environment. The status, performance, and design considerations of the JPL non-polluting, direct methanol, fuel cell system for consumer equipment and transportation applications are reported herein. This new fuel cell technology utilizes the direct oxidation of a 3 percent aqueous liquid methanol solution as the fuel and air (O&sub2;) as the oxidant. The only products are CO&sub2; and water. Therefore, because recharging can be accomplished by refueling with methanol, vehicles can enjoy unlimited range and extended use compared to battery operated devices requiring recharging time and power accessibility.

fuel↗
DOE OSTI2025

Site Integration and Regulatory Considerations for an NPP Colocated with a Petroleum Refinery, Methanol Plant, and Wood Pulp Plant

This research explores the colocation of nuclear power plants (NPPs) with industrial applications. Three existing industrial sites were considered to demonstrate the siting process and illuminate technological gaps for future work. The three applications demonstrated for colocation here are a petroleum refinery, a methanol production plant, and a pulp and paper plant. This study uses a modified version of the EPRI siting criteria to explore the geological and demographic characteristics of the location of the current industrial site, as well as exploring external hazards from the industrial plant and its surrounding land use. Data was collected from public databases to estimate site characteristics. We then discuss how the site characteristics may impact the ability to colocate an NPP with an industrial application. The application site and 5 additional sites were explored for each application to give a general indication of the siting implications for an NPP in each area. The hazards for each industrial application was also explored to determine how colocation may impact reactor safety. The following gaps have been identified and should be explored in future research on colocation of NPPs with petroleum refineries, methanol plants, and pulp and paper plants: - There is a variety of industrial use, hazards, and pipelines in the surrounding area. A more thorough review of these hazards should be considered for colocation. - In general, the whole region around some applications seems to have softer soil, with implications for large site preparation costs. Further site investigations should prioritize looking into the geotechnical conditions. - Applications along coastlines are susceptible to flooding and hurricanes. The benefits of colocation should be weighed against the potential design implications. - The benefits of natural gas pipeline infrastructure in place should be explored further. If heat supply from the NPP is not required or not feasible due to the distance between the NPP and the application, there may be an opportunity to supply hydrogen to the plant through an existing pipeline. - Because there are several collocated industrial plants in the regions for the refinery and methanol plant, the benefits of sharing resources from the NPP should be explored further. This may open up additional sites for colocation. The following knowledge gaps were identified for the colocation of NPPs with these three industries, and industrial applications in general. These gaps are: - While the STAND tool contains many important characteristics for the reactor siting process, it is not calibrated for the colocation of NPPs with industrial facilities. - There are aspects of both the NPP and industrial application that need to be quantified for a siting analysis. Particularly, we need to understand the water intake requirements for NPPs and each application. - Further work may focus on adapting the STAND site comparison methodology to comparison of sites for co-location. This will involve using the data documented in this report as a starting point and performing a comprehensive and quantitative comparison. - Without spending significant resources, it would be impossible to gather data for each site to evaluate all aspects of siting. One approach to finding data and understanding its implications to siting is looking at FSARs for existing plants. For example, most sites considered in this study have small Vs30 values, indicating soft soil. However, there are NPPs located in the vicinity of most of the sites (e.g., Waterford Steam Electric Station near New Orleans) and reviewing available site characteristics and geotechnical data for these NPPs, might provide further information for siting. - The siting analysis in this study indicates that colocation of the NPP with the industrial site could be difficult based on external hazards, cooling requirements, weather, or population. We need to determine the impact of distance between the two facilities on cost and quality of energy transport. - This study did not touch on socioeconomic impacts for NPP colocation with industrial facilities. The input-output analysis methodology could be applied to the communities referenced in this study to determine the socioeconomic impact of these projects. - Similarly, the impacts of colocation on emergency planning was not explored in this study. The impacts on emergency planning infrastructure are somewhat related to the socioeconomic impacts, and could be explored using a similar methodology. - This study also did not address physical and cybersecurity, which will be important aspects of co-location [ref] . Cybersecurity will be important, regardless of the distance, but physical security will be important if the facilities are located very closely. Physical security might also be important for the steam lines between the plants, unless they are determined to be non-safety significant. - In many site l

08 - HYDROGEN↗
DOE OSTI2025

Fullerene Promotes CO 2 Reduction to Methanol by a Cobalt(II) Phthalocyanine Electrocatalyst

Heterogenization of molecular electrocatalysts offers an attractive way to improve the catalytic selectivity and efficiency of CO 2 conversion to liquid fuels. Herein, we employ density functional theory to compare the mechanism of CO 2 RR by a cobalt(II) tetra(amino)phthalocyanine (Co(II)Pc(NH 2 ) 4 ) electrocatalyst with and without the presence of fullerene support. Our DFT calculations suggest that the CO 2 reduction mechanism is initiated by a metal-based electron reduction followed by subsequent CO 2 nucleophilic addition, electron transfer, proton transfer, water dissociation, and proton-coupled electron transfer steps that lead to CO and methanol formation. We show that graphitic interactions between the Co(II)Pc(NH 2 ) 4 electrocatalyst and C 60 support selectively improve the CO 2 RR to methanol at mild potentials. The undesirable hydrogen evolution reaction (HER) was also investigated for both electrocatalysts and proceeds via the protonation of the cobalt metal center over the nitrogen atom in the inner ring. The competition between the HER and the CO 2 RR was improved in favor of CO and methanol formation using the Co(II)Pc(NH 2 ) 4 @C 60 electrocatalyst. Overall, our results suggest C 60 as a promising graphitic support for molecular electrocatalysts integration for CO 2 catalysis.

Alcohols↗
DOE OSTI2024

Impact of Particle Size on the Vapor-Phase Oxidative Coupling of Methanol and Dimethylamine over Palladium–Gold Nanoparticles

Oxidative coupling of methanol and dimethylamine in the presence of O 2 in the vapor phase over dilute Pd in Au bimetallic catalysts occurs via the dissociation of O 2 on Pd and selective oxidation of methanol on Au. Here, we synthesize a series of silica-supported PdAu alloy nanoparticle catalysts of varied Pd:Au ratios with ~5 nm particle diameter and show that these catalysts have increased selectivity to dimethylformamide across all Pd:Au ratios (~95%), distinct from observations over larger PdAu nanoparticles (~15–25 nm diameter) of similar Pd:Au ratios. Small monometallic Pd particles are more selective than large monometallic Pd particles, and small Au nanoparticles are reactive and selective for oxidative coupling (while large Au nanoparticles are inactive). Rates per surface metal atom were similar over PdAu nanoparticles of all sizes and increased monotonically with increasing Pd content for the small nanoparticles. Further, apparent reaction kinetics demonstrate distinct apparent methanol reaction order and apparent activation energy relative to those reported over larger nanoparticles of similar Pd:Au ratios. Unlike larger PdAu nanoparticles, the rate of dimethylformamide formation is not promoted by cofed water over small PdAu nanoparticles. The results of the kinetic studies are used to propose a series of elementary steps, derive a plausible rate expression, and regress rate and equilibrium constants. These results suggest high coverages of surface methoxy species and low coverages of adsorbates derived from dimethylamine. Taken together, these results demonstrate the sensitivity of the rates, selectivities, and kinetics of oxidative coupling reactions to the size of bimetallic nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Catalytic reduction of carbon dioxide to methanol over defect-laden hexagonal boron nitride: insights into reaction mechanisms

Abstract We present a density functional theory-based mechanistic understanding of CO 2 hydrogenation to value-added products on a nitrogen-vacancy (V N ) defect in hexagonal boron nitride ( dh -BN). Activation occurs through back-donation to the π * orbitals of CO 2 from the frontier orbitals (defect state) of the h- BN sheet that are localized near a nitrogen-vacancy. Subsequent hydrogenation to methanol (CH 3 OH) and formic acid (HCOOH) proceed through vacancy-facilitated co-adsorption of hydrogen and CO 2 . More importantly, our reaction pathway analyses complimented by microkinetic modeling indicate that dh -BN is potentially a low-temperature, selective catalyst for CO 2 reduction to methanol. Our findings are in agreement with experiments conducted in a mechanical reactor that show high selectivity towards methanol formation for CO 2 hydrogenation on defect induced h- BN.

Jiang, Tao (ORCID:0000000304197288)↗
DOE OSTI2025

Modular System for Direct Conversion of Methane into Methanol via Photocatalysis

In this project, the Recipient’s objective is to develop a liquid phase photocatalytic process for direct conversion of methane into methanol. The specific objectives are to: Develop a bifunctional catalyst using a semiconductor photocatalyst architecture to facilitate methane activation to directly convert methane into methanol. Develop a scalable reactor design to maximize mass transfer and methanol selectivity using an optimized photocatalyst. Develop a conceptual process design for a modular system for flare gas utilization. Conduct comprehensive techno-economic and commercial market assessments to position the technology for commercialization.

03 NATURAL GAS↗
DOE OSTI2026

Green Methanol via an Integrated Direct Air Capture, CO 2 Electrolyzer, and Hydrogenation Reactor

This project pioneered a groundbreaking reactor design to produce green methanol by harnessing the electrochemical CO 2 reduction reaction (eCO 2 RR), a cornerstone of power-to-fuels technology. The effort integrated three innovative technologies to achieve carbon-neutral methanol production at a target cost of under $\$$800/ton: 1. Direct Air Capture (DAC): Using a cutting-edge sorbent material developed at Holocene, scalable models were developed to integrate captured atmospheric CO₂ into the reactor system. 2. Intermediate-Temperature CO 2 Electrolyzer: Developed by the University of Tennessee (UTK), this electrolyzer utilizes a cost-effective, proton-conducting solid acid electrolyte (CsH 2 PO 4 , CDP) and a mixed-metal oxide cathode. It achieves high faradaic efficiencies (>98%) by effectively suppressing hydrogen evolution at high current densities, converting CO 2 to CO with remarkable selectivity. 3. Catalysis and Reactor Engineering: Oak Ridge National Laboratory (ORNL) contributed world-class expertise in heterogeneous catalysis and reactor design. Their advanced ASPEN modeling drove systems integration and supported techno-economic and life cycle analyses. This effort was further bolstered by partnerships with industry leaders Air Company and Plug Power, who provided critical guidance on scaling, systems engineering, and the integration of water electrolyzers into large-scale operations. During Phase 1, the team focused on modeling and validating a lab-scale reactor demonstrating the feasibility of the integrated approach. Key accomplishments include a 52% increase in current density at 0.8 V while maintaining >98% CO faradaic efficiency, successful 10× scale-up of the electrolyzer with performance within 5% of coin-cell results, best-in-class durability (168-hour test at 0.6 V with 0.14 mA/cm 2 -h degradation), validated TEA confirming the $\$$800/ton methanol target, and completed preliminary LCA showing potential for net-negative GHG emissions under renewable energy scenarios.

10 SYNTHETIC FUELS↗
NASA NTRS1978

Catalytic decomposition of methanol for onboard hydrogen generation

The steam reformation of an equimolar mixture of methanol and water on a copper chromite catalyst was studied at three furnace temperatures and at feed space velocities from 800 to 2600 per hour. The hydrogen space velocity could be related to the reactor temperature by the equation Sv = A exp (-omega T), where A and omega are constants determined for each value of alpha and T is temperature. At a methanol conversion of 0.87 and a reactor temperature of 589 K, the extrapolated value of the hydrogen space velocity was 9400 per hour. This velocity was used to estimate the size of an onboard hydrogen reactor for automotive applications. Such a reactor would need only about 0.8 liter of catalyst to produce 7630 STP liters (1.5 lb) of hydrogen per hour. This quantity of catalyst would fit into nine tubes 17.8 centimeters along and 2.54 centimeters in inside diameter, which is smaller than most mufflers. The reactor products would contain 12 to 13 percent more chemical energy than the incoming methanol and water.

Brabbs, T.↗
NASA NTRS1982

Detection of the torsionally excited state of methanol in Orion A

Torsionally excited methanol has been detected in Orion A, where three emission lines observed in the region of 93-100 GHz coincide with laboratory measurements of three methanol transitions. Torsionally excited methanol may therefore be used as a novel temperature probe, since this state lies near 200 per cm above the ground state, or about 290 K. No emission was detected from the transition arising from levels near 300 per cm, or approximately 430 K above the ground state.

Lovas, F. J.↗
NASA NTRS1983

Evaluation of fuel additives for reduction of material imcompatibilities in methanol-gasoline blends

Screening tests determined the efficacy of six commercially available additives as modifiers of methanol's corrosivity toward metals and its weakening of tensile properties of nonmetals in automotive fuel systems. From the screening phase, three additives which seemed to protect some of the metals were tested in higher concentrations and binary combinations in search of optimal application conditions. Results indicate that two of the additives have protective properties and combining them increases the protection of the metals corroded by methanol-gasoline blends. Half of the metals in the tests were not corroded. Testing at recommended concentrations and then at higher concentrations and in combinations shows that the additives would have no protective or harmful effects on the nonmetals. Two additives emerged as candidates for application to the protection of metals in automotive methanol-gasoline fuel systems. The additives tested were assigned letter codes to protect their proprietary nature.

Rodriguez, C. F.↗
NASA NTRS1985

Methanol Fuel Cell

In proposed fuel-cell system, methanol converted to hydrogen in two places. External fuel processor converts only part of methanol. Remaining methanol converted in fuel cell itself, in reaction at anode. As result, size of fuel processor reduced, system efficiency increased, and cost lowered.

Voecks, G. E.↗
NASA NTRS1984

Methanol as a soot reducer in a turbulent swirling burner

The combined effect of using methanol as a fuel additive together with a prototype multifuel injector has been evaluated with regard to soot formation in a tubular laboratory burner with a turbulent swirl stabilized diffusion flame. Kerosene, ERBS fuel and Blending Stock with approximately 14,12.8 and 10.3 wt pct of hydrogen respectively were characterized in terms of soot loading at the axial positions Z/D = 2.5 and 4.0 and normalized radius r/R = + or 0.67. Mixtures of ERBS fuel and Blending Stock with 15 and 7.5 wt pct of methanol were also characterized in the same way. Measurements with the plain fuels showed a drastic reduction in soot formation, in the order of one hundred and fifty fold decrease, due to the new injector design. Further reductions by a factor of 2 and 1.5 were accomplished with the mixtures of 15 and 7.5 wt pct of methanol respectively.

Izquierdo, A. J.↗