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All sourcesNASA NTRSDOE OSTI
NASA NTRS1998

Light-Weight Injector Technology for Cryogenic Mars Ascent Engines

Preliminary mission studies for human exploration of Mars have been performed at Marshall Space Flight Center (MSFC). These studies indicate that for chemical rockets only a cryogenic propulsion system would provide high enough performance to be considered for a Mars ascent vehicle. Although the mission is possible with Earth-supplied propellants for this vehicle, utilization of in-situ propellants is highly attractive. This option would significantly reduce the overall mass of launch vehicles. Consequently, the cost of the mission would be greatly reduced because the number and size of the Earth launch vehicle(s) needed for the mission decrease. NASA/Johnson Space Center has initiated several concept studies of in-situ propellant production plants. Liquid oxygen (LOX) is the primary candidate for an in-situ oxidizer. In-situ fuel candidates include methane (CH4), ethylene (C2H4), and methanol (CH3OH). MSFC initiated a technology development program for a cryogenic propulsion system for the Mars human exploration mission in 1998. One part of this technology program is the effort described here: an evaluation of propellant injection concepts for a LOX/liquid methane Mars Ascent Engine (MAE) with an emphasis on light-weight, high efficiency, reliability, and thermal compatibility. In addition to the main objective, hot-fire tests of the subject injectors will be used to test other key technologies including light-weight combustion chamber materials and advanced ignition concepts. This state-of-the-art technology will then be applied to the development of a cryogenic propulsion system that will meet the requirements of the planned Mars sample return (MSR) mission. The current baseline propulsion system for the MSR mission uses a storable propellant combination [monomethyl hydrazine/mixed oxides of nitrogen-25. However, a mission option that incorporates in-situ propellant production and utilization for the ascent stage is being carefully considered as a subscale precursor to a future human mission to Mars.

Trihn, Huu Phuoc↗
NASA NTRS1998

Status of Liquid Oxygen/Liquid Methane Injector Study for a Mars Ascent Engine

Preliminary mission studies for human exploration of Mars have been performed at Marshall Space Flight Center (MSFC). These studies indicate that for non-toxic chemical rockets only a cryogenic propulsion system would provide high enough performance to be considered for a Mars ascent vehicle. Although the mission is possible with Earth-supplied propellants for this vehicle, utilization of in-situ propellants is highly attractive. This option would significantly reduce the overall mass of the return vehicle. Consequently, the cost of the mission would be greatly reduced because the number and size of the Earth launch vehicle(s) needed for the mission decrease. NASA/Johnson Space Center has initiated several concept studies (2) of in-situ propellant production plants. Liquid oxygen (LOX) is the primary candidate for an in-situ oxidizer. In-situ fuel candidates include methane (CH4), ethylene (C2H4), and methanol (CH3OH). MSFC initiated a technology development program for a cryogenic propulsion system for the Mars human exploration mission in 1998. One part of this technology program is the effort described here: an evaluation of propellant injection concepts for a LOX/liquid methane Mars Ascent Engine (MAE) with an emphasis on light-weight, high efficiency, reliability, and thermal compatibility. In addition to the main objective, hot-fire tests of the subject injectors will be used to test other key technologies including light-weight combustion chamber materials and advanced ignition concepts. This state-of-the-art technology will then be applied to the development of a cryogenic propulsion system that will meet the requirements of the planned Mars sample return (MSR) mission. The current baseline propulsion system for the MSR mission uses a storable propellant combination [monomethyl hydrazine/mixed oxides of nitrogen-25(MMH/MON-25)]. However, a mission option that incorporates in-situ propellant production and utilization for the ascent stage is being carefully considered as a subscale precursor to a future human mission to Mars.

Trinh, Huu Ogyic↗
NASA NTRS1990

A laboratory investigation of the production and properties of molecular and radical species pertinent to planetary atmospheres

Vinylidene (H2C=C) is shown to be the largest photodecomposition channel in the direct photolysis of both C2H2 and C2H4. The chemistry of H2C=C as it relates to planetary atmospheres is discussed. The vinyl radical (C2H3), important in the acetylene chemistry cycle, has been directly observed spectroscopically and the kinetics of several key reactions of this species measured.

Fahr, Askar↗
NASA NTRS1999

Liquid Methane/Liquid Oxygen Injectors for Potential Future Mars Ascent Engines

Preliminary mission studies for human exploration of Mars have been performed at Marshall Space Flight Center (MSFC). These studies indicate that for chemical rockets only a cryogenic propulsion system would provide high enough performance to be considered for a Mars ascent vehicle. Although the mission is possible with Earth-supplied propellants for this vehicle, utilization of in-situ propellants is highly attractive. This option would significantly reduce the overall mass of launch vehicles. Consequently, the cost of the mission would be greatly reduced because the number and size of the Earth launch vehicle(s) needed for the mission would decrease. NASA/Johnson Space Center has initiated several concept studies of in-situ propellant production plants. Liquid oxygen (LOX) is the primary candidate for an in-situ oxidizer. In-situ fuel candidates include methane (CH4), ethylene (C2H4), and methanol (CH3OH). MSFC initiated a technology development program for a cryogenic propulsion system for the Mars human exploration mission in 1998. One part of this technology program is the effort described here: an evaluation of propellant injection concepts for a LOX/liquid methane Mars Ascent Engine (MAE) with an emphasis on light-weight, high efficiency, reliability, and thermal compatibility. In addition to the main objective, hot-fire tests of the subject injectors will be used to test other key technologies including light-weight combustion chamber materials and advanced ignition concepts. This paper will address the results of the liquid methane/LOX injector study conducted at MSFC. A total of four impinging injector configurations were tested under combustion conditions in a modular combustor test article (MCTA), equipped with optically accessible windows. A series of forty hot-fire tests, which covered a wide range of engine operating conditions with the chamber pressure varied from 320 to 510 and the mixture ratio from 1.5 to 3.5, were performed. The test matrix also included a variation in the combustion chamber length for the purpose of investigating its effects on the combustion performance and stability.

Trinh, Huu Phuoc↗
NASA NTRS1989

Surface studies relevant to silicon carbide chemical vapor deposition

Reactions of C2H4, C3H8, and CH4 on the Si(111) surface and C2H4 on the Si(100) surface were investigated for surface temperatures in the range of 1062-1495 K. Results led to the identification of the reaction products, a characterization of the solid-state transport process, a determination of the nucleation mechanism and growth kinetics, and an assessment of orientation effects. Based on these results and on the modeling studies of Stinespring and Wormhoudt (1988) on the associated gas phase chemistry, a physical model for the two-step beta-SiC CVD process is proposed.

Stinespring, C. D.↗
NASA NTRS1995

Photochemistry of Triton's Atmosphere and Ionosphere

The photochemistry of 32 neutral and 21 ion species in Triton's atmosphere is considered. Parent species N2, CH4, and CO (with a mixing ratio of 3 x 10(exp -4) in our basic model) sublime from the ice with rates of 40, 208, and 0.3 g/sq cm/b.y., respectively. Chemistry below 50 km is driven mostly by photolysis of methane by the solar and interstellar medium Lyman-alpha photons, producing hydrocarbons C2H4, C2H6, and C2H2 which form haze particles with precipitation rates of 135, 28, and 1.3 g/sq cm/b.y., respectively. Some processes are discussed which increase the production of HCN (by an order of magnitude to a value of 29 g/sq cm/b.y.) and involve indirect photolysis of N2 by neutrals. Reanalysis of the measured methane profiles gives an eddy diffusion coefficient K = 4 x 10(exp 3)sq cm/s above the tropopause and a more accurate methane number density near the surface, (3.1 +/- 0.8)x IO(exp 11)/cu cm. Chemistry above 200 km is driven by the solar EUV radiation (lambda less than 1000 A) and by precipitation of magnetospheric electrons with a total energy input of 10(exp 8) W (based on thermal balance calculations). The most abundant photochemical species are N, H2, H, 0, and C. They escape with the total rates of 7.7 x 10(exp 24)/ s, 4.5 x 10(exp 25)/s, 2.4 x 10(exp 25)/s, 4.4 x 10(exp 22)/s, and 1.1 x 10(exp 24), respectively. Atomic species are transported to a region of 50-200 km and drive the chemistry there. Ionospheric chemistry explains the formation of an E region at 150-240 km with HCO(+) as a major ion, and of an F region above 240 km with a peak at 320 km and C(+) as a major ion. The ionosphere above 500 km consists of almost equal densities of C(+) and N(+) ions. The model profiles agree with the measured atomic nitrogen and electron density profiles. A number of other models with varying rate coefficients of some reactions, differing properties of the haze particles (chemically passive or active), etc., were developed. These models show that there are four basic unknown values which have strong impacts on the composition and structure of the atmosphere and ionosphere. These values and their plausible ranges are the CO mixing ratio f(sub co) = 10(exp -4) - 10(exp -3), the magnetospheric electron energy input (1 +/- 0.5) x 10(exp 8) W, the rate coefficient of charge-exchange reaction N2(+) + C(kappa) = 10(exp -11) - 10(exp -10)cu cm/s, and the ion escape velocity upsilon(sub i) approx. equals 150 cm/s.

Krasnopolsky, Vladimir A.↗
NASA NTRS1995

Photochemistry of Triton's Atmosphere and Ionosphere

The photochemistry of 32 neutral and 21 ion species in Triton's atmosphere is considered. Parent species N2, CH4, and CO (with a mixing ratio of 3 x 10(exp -4) in our basic model) sublime from the ice with rates of 40, 208, and 0.3 g/sq cm/b.y., respectively. Chemistry below 50 km is driven mostly by photolysis of methane by the solar and interstellar medium Lyman-alpha photons, producing hydrocarbons C2H4, C2H6, and C2H2 which form haze particles with precipitation rates of 135, 28, and 1.3 g/sq cm/b.y., respectively. Some processes are discussed which increase the production of HCN (by an order of magnitude to a value of 29 g/sq cm/b.y.) and involve indirect photolysis of N2 by neutrals. Reanalysis of the measured methane profiles gives an eddy diffusion coefficient K = 4 x 10(exp 3) sq cm/s above the tropopause and a more accurate methane number density near the surface, (3.1 +/- 0.8) x 10(exp 11)/cc cm. Chemistry above 200 km is driven by the solar EUV radiation (lambda less than 1000 A)) and by precipitation of magnetospheric electrons with a total energy input of 10(exp 8) W (based on thermal balance calculations). The most abundant photochemical species are N, H2, H, O, and C. They escape with the total rates of 7.7 x 10(exp 24)/ s, 4.5 x 10(exp 25)/ s, 2.4 x 10(exp 25)/ s, 4.4 x 10(exp 22)/ s, and 1.1 x 10(exp 24)/ s, respectively. Atomic species are transported to a region of 50-200 km and drive the chemistry there. Iono- spheric chemistry explains the formation of an E region at 150-240 km with HCO(+) as a major ion, and of an F region above 240 km with a peak at 320 km and C(+) as a major ion. The ionosphere above 500 km consists of almost equal densities of C(+) and N(+) ions. The model profiles agree with the measured atomic nitrogen and electron density profiles. A number of other models with varying rate coefficients of some reactions, differing properties of the haze particles (chemically passive or active), etc., were developed. These models show that there are four basic unknown values which have strong impacts on the composition and structure of the atmosphere and ionosphere. These values and their plausible ranges are the CO mixing ratio f(sub co) = 10(exp -4)- 10(exp -3), the magnetospheric electron energy input (1 +/- 0.5) x 10(exp 8) W, the rate coefficient of charge-exchange reaction N2(+) + Ck = 10(exp -11)-10(exp -10)cc cm/s, and the ion escape velocity upselon(sub i) approx. 150 cm/s.

Krasnopolsky, Vladimir A.↗
DOE OSTI2019

Catalyst synthesis under CO 2 electroreduction favours faceting and promotes renewable fuels electrosynthesis

The electrosynthesis of C 2+ hydrocarbons from CO 2 has garnered recent attention in light of the relatively high market price per unit energy input. Today’s low selectivities and stabilities towards C 2+ products at high current densities curtail system energy efficiency, which limits their prospects for economic competitiveness. Here we present a materials processing strategy based on in situ electrodeposition of copper under CO 2 reduction conditions that preferentially expose and maintain Cu(100) facets, which favour the formation of C 2+ products. We observe capping of facets during catalyst synthesis and achieve control over faceting to obtain a 70% increase in the ratio of Cu(100) facets to total facet area. We report a 90% Faradaic efficiency for C 2+ products at a partial current density of 520 mA cm –2 and a full-cell C 2+ power conversion efficiency of 37%. We achieve nearly constant C2H4 selectivity over 65 h operation at 350 mA cm –2 in a membrane electrode assembly electrolyser.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2004

Ethylene synthesis and sensitivity in crop plants

Closed and semi-closed plant growth chambers have long been used in studies of plant and crop physiology. These studies include the measurement of photosynthesis and transpiration via photosynthetic gas exchange. Unfortunately, other gaseous products of plant metabolism can accumulate in these chambers and cause artifacts in the measurements. The most important of these gaseous byproducts is the plant hormone ethylene (C2H4). In spite of hundreds of manuscripts on ethylene, we still have a limited understanding of the synthesis rates throughout the plant life cycle. We also have a poor understanding of the sensitivity of intact, rapidly growing plants to ethylene. We know ethylene synthesis and sensitivity are influenced by both biotic and abiotic stresses, but such whole plant responses have not been accurately quantified. Here we present an overview of basic studies on ethylene synthesis and sensitivity.

NASA Program Advanced Life Support↗
NASA NTRS2003

Sol-Gel Precursors for Ceramics from Minerals Simulating Soils from the Moon and Mars

Recent NASA mission plans for the human exploration of our Solar System has set new priorities for research and development of technologies necessary to enable a long-term human presence on the Moon and Mars. The recovery and processing of metals and oxides from mineral sources on other planets is under study to enable use of ceramics, glasses and metals by explorer outposts. We report some preliminary results on the production of sol-gel precursors for ceramic products using mineral resources available in Martian or Lunar soil. The presence of SiO2, TiO2, and A12O3 in both Martian (44 wt.% SiO2, 1 wt.% TiO2, 7 wt.% Al2O3) and Lunar (48 wt.% SiO2, 1.5 wt.% TiO2, 16 wt.% Al2O3) soils and the recent developments in chemical processes to solubilize silicates using organic reagents and relatively little energy indicate that such an endeavor is possible. In order to eliminate the risks involved in the use of hydrofluoric acid to dissolve silicates, two distinct chemical routes are investigated to obtain soluble silicon oxide precursors from Lunar and Martian simulant soils. Clear sol-gel precursors have been obtained by dissolution of silica from Lunar simulant soil in basic ethylene glycol (C2H4(OH)2) solutions to form silicon glycolates. Thermogravimetric Analysis and X-ray Photoelectron Spectroscopy were used to characterize the elemental composition and structure of the precursor molecules. Further concentration and hydrolysis of the products was performed to obtain gel materials for evaluation as ceramic precursors. In the second set of experiments, we used the same starting materials to synthesize silicate esters in acidified alcohol mixtures. Preliminary results indicate the presence of silicon alkoxides in the product of distillation.

Sibille, Laurent↗
NASA NTRS1973

Carbon chemistry of Luna 16 and Luna 20 samples.

Luna 16 and Luna 20 samples were analyzed for volatilizable species using vacuum pyrolysis to 1400 C. The major gaseous products evolved (ranging from 10-650 micrograms/g) were H2O, CO, CO2, N2 and CH4. Minor components (all less than 10 micrograms/g) included NH3, HCN, NO, SO2, H2S, C2H2, C2H4, C2H6, C3H6 and higher hydrocarbons, benzene, toluene, and the polymeric contaminants Teflon and silicone oil. The total carbon and nitrogen contents (micrograms/g) for these sieved samples were: Luna 16 - C 418, N 134 and Luna 20 - C 380, N 80.

Simoneit, B. R.↗
NASA NTRS2004

Synthesis of Sol-Gel Precursors for Ceramics from Lunar and Martian Soil Simulars

Recent NASA mission plans for the human exploration of our Solar System has set new priorities for research and development of technologies necessary to enable a long-term human presence on the Moon and Mars. The recovery and processing of metals and oxides from mineral sources on other planets is under study to enable use of ceramics, glasses and metals by explorer outposts. We report initial results on the production of sol-gel precursors for ceramic products using mineral resources available in martian or lunar soil. The presence of SO2, TiO2, and Al2O3 in both martian (44 wt.% SiO2, 1 wt.% TiO2, 7 wt.% Al2O3) and lunar (48 wt.% SiO2, 1.5 wt.% TiO2, 16 wt.% Al2O3) soils and the recent developments in chemical processes to solubilize silicates using organic reagents and relatively little energy indicate that such an endeavor is possible. In order to eliminate the risks involved in the use of hydrofluoric acid to dissolve silicates, two distinct chemical routes are investigated to obtain soluble silicon oxide precursors from lunar and martian soil simulars. Clear solutions of sol-gel precursors have been obtained by dissolution of silica from lunar soil similar JSC-1 in basic ethylene glycol (C2H4(OH)2) solutions to form silicon glycolates. Similarly, sol-gel solutions produced from martian soil simulars reveal higher contents of iron oxides. Characterization of the precursor molecules and efforts to further concentrate and hydrolyze the products to obtain gel materials will be presented for evaluation as ceramic precursors.

Sibille, L.↗
NASA NTRS2000

Rate Constant and RRKM Product Study for the Reaction Between CH3 and C2H3 at T = 298K

The total rate constant k1 has been determined at P = 1 Torr nominal pressure (He) and at T = 298 K for the vinyl-methyl cross-radical reaction CH3 + C2H3 yields products. The measurements were performed in a discharge flow system coupled with collision-free sampling to a mass spectrometer operated at low electron energies. Vinyl and methyl radicals were generated by the reactions of F with C2H4 and CH4, respectively. The kinetic studies were performed by monitoring the decay of C2H3 with methyl in excess, 6 < |CH3|(sub 0)/|C2H3|(sub 0) < 21. The overall rate coefficient was determined to be k1(298 K) = (1.02 +/- 0.53)x10(exp -10) cubic cm/molecule/s with the quoted uncertainty representing total errors. Numerical modeling was required to correct for secondary vinyl consumption by reactions such as C2H3 + H and C2H3 + C2H3. The present result for k1 at T = 298 K is compared to two previous studies at high pressure (100-300 Torr He) and to a very recent study at low pressure (0.9-3.7 Torr He). Comparison is also made with the rate constant for the similar reaction CH3 + C2H5 and with a value for k1 estimated by the geometric mean rule employing values for k(CH3 + CH3) and k(C2H3 + C2H3). Qualitative product studies at T = 298 K and 200 K indicated formation of C3H6, C2H2, and C2H5 as products of the combination-stabilization, disproportionation, and combination-decomposition channels, respectively, of the CH3 + C2H3 reaction. We also observed the secondary C4H8 product of the subsequent reaction of C3H5 with excess CH3; this observation provides convincing evidence for the combination-decomposition channel yielding C3H5 + H. RRKM calculations with helium as the deactivator support the present and very recent experimental observations that allylic C-H bond rupture is an important path in the combination reaction. The pressure and temperature dependencies of the branching fractions are also predicted.

Thorn, R. Peyton, Jr.↗
NASA NTRSDate not supplied

Modeling Electrolytic O2 Recovery from Metabolic CO2 for Advanced Closed Loop Life Support Systems in Extraterrestrial Human Missions

The International Space Station (ISS) is currently equipped with a complex, heavy, and power consuming system that recovers approximately 50% of O2 from metabolic CO2. Future long duration human missions to the Moon and Mars will necessitate a sustainable and highly efficient metabolic oxygen recovery system capable of yielding a minimum of 75% O2 recovery. A Macrofluidic Electrochemical Reactor (MFECR) technology development effort is currently underway at NASA Marshall Space Flight Center (MSFC) to significantly increase current metabolic O2 recovery efficiency, expand mission sustainability, and reduce complexity of the system. The novel design combines CO2 conversion to O2 along with C2H4 as byproduct and water electrolysis (currently conducted in two separate units) into a single compact unit that runs at standard conditions and is theoretically capable of generating O2 with a theoretical maximum metabolic CO2 conversion of 73% while consuming less than metabolic water. This paper presents a comprehensive multi-physic 3D model developed at MSFC on CO2 conversion to O2 and C2H4 at standard conditions via MFECR. The 3D spatial domain of the model is a replica of the actual MFECR’s 3D drawing generated for the MFECR fabrication and operated to recover O2 from CO2 yielding C2H4 as byproduct. Electrochemical (EC) physics that includes EC multicomponent reaction mechanisms, mass transport, and electrical current density distributions is coupled in the model with all the other physics phenomena involved in the MFECR’s process, such as two-phase flow, free and porous fluid regimes, multicomponent mass transfer, heat transfer, and DC electrical current generation along with Joule heating effect. The EC reaction sections of the MFECR consists of two porous gas diffusion electrodes (GDE) and an electrolyte serpentine channel sandwiched in the middle. The CO2 feeds the cathode serpentine channel and part of the O2 product is fed back to the anode serpentine chamber. An alkaline solution feeds the electrolyte serpentine chamber wetting the GDEs of both, the anode and cathode allowing the OH- ionic transport between them. The EC reactions in the cathode’s GDE yield C2H4 from CO2 and H2 from water while the EC reaction in the anode’s GDE yields O2. The authors will present in this paper the validation of the model using experimental data and the utilization of the validated model in building a reliable simulator that will not only assist the authors on the MFECR design but also the optimization of its operation in the ISS and future spatial human missions.

Jesus A Dominguez↗
NASA NTRS2003

Synthesis of Sol-Gel Precursors for Ceramics from Lunar and Martian Soil Simulars

Recent NASA mission plans for the human exploration of our Solar System has set new priorities for research and development of technologies necessary to enable a long-term human presence on the Moon and Mars. The recovery and processing of metals and oxides from mineral sources on other planets is under study to enable use of ceramics, glasses and metals by explorer outposts. We report initial results on the production of sol-gel precursors for ceramic products using mineral resources available in martian or lunar soil. The presence of SiO2, TiO2, and Al2O3 in both martian (44 wt.% SiO2, 1 wt.% TiO2,7 wt.% Al2O3) and lunar (48 wt.% SiO2, 1.5 wt.% TiO2, 16 wt.% Al2O3) soils and the recent developments in chemical processes to solubilize silicates using organic reagents and relatively little energy indicate that such an endeavor is possible. In order to eliminate the risks involved in the use of hydrofluoric acid to dissolve silicates, two distinct chemical routes are investigated to obtain soluble silicon oxide precursors from lunar and martian soil simulars. Clear solutions of sol-gel precursors have been obtained by dissolution of silica from lunar soil simular in basic ethylene glycol (C2H4(OH)2) solutions to form silicon glycolates. Similarly, sol-gel solutions produced from martian soil simulars reveal higher contents of iron oxides. The elemental composition and structure of the precursor molecules were characterized. Further concentration and hydrolysis of the products was performed to obtain gel materials for evaluation as ceramic precursors.

Sibille, L.↗
NASA NTRS2020

Comprehensive Investigation of Mars Methane and Organics with ExoMars/NOMAD

Methane (CH4) on Mars has attracted a great deal of attention since it was first detected in January 2003. As methane is considered a potential marker for past/present biological or geological activity, any possible detection would require evidence with strong statistical significance. Ethane (C2H6) and ethylene (C2H4) are also relevant chemical species as their shorter lifetimes in the Martian atmosphere make them excellent tracers for recent and ongoing releases. If detected, a CH4/C2Hn ratio could aid in constraining the potential source of organic production. Here we present the results of an extensive search for hydrocarbons in the Martian atmosphere in 240,000 solar occultation measurements performed by the ExoMars Trace Gas Orbiter/NOMAD instrument from April 2018 to April 2019. The observations are global, covering all longitudes and latitudes from 85°N to 85°S, and sampled from 6-100 km altitude with a typical vertical resolution of 2km. There were no statistically significant detections of organics and new stringent upper limits for global ethane and ethylene were set at 0.1 ppbv and 130.7 ppbv, respectively. No global background level of methane was observed, obtaining an upper limit of 0.06 ppbv, in agreement with early results from ExoMars (Korablev et al., 2019). Dedicated searches for localized plumes at more than 2000 locations provided no positive detections, implying that if methane were released in strong and rapid events, the process would have to be sporadic.

Elise W Knutsen↗
DOE OSTI2023

Constructing a square-like copper cluster to boost C–C coupling for CO 2 electroreduction to ethylene

The CO 2 electroreduction reaction (CO 2 ER) to ethylene (C 2 H 4 ) offers the dual promise of lowering CO 2 emission while storing energy from renewable electricity, for which the development of highly efficient electrocatalysts is of great significance. Herein, by means of density functional theory (DFT) computations, we designed an electrocatalyst for CO 2 -to-C 2 H 4 conversion by anchoring a Cu 5 cluster supported on a MoS 2 monolayer with an S monovacancy (Cu 5 @MoS 2 ). Our results revealed that one Cu atom of the Cu 5 cluster was embedded into the framework of the defective MoS 2 monolayer, while the other four Cu atoms form a square-like island over the substrate surface. Interestingly, the C–C coupling between two *CO species can easily occur on the unique square-like active site with a low kinetic barrier of 0.56 eV to form the key *C 2 O 2 intermediate, which can then be hydrogenated to the C 2 H 4 product with a very low limiting potential (–0.32 eV). Significantly, alkaline conditions (pH = 13) are beneficial to further promote C 2 H 4 synthesis. Finally, our work may offer a new avenue to precisely modulate the structures of Cu clusters for converting CO 2 into high-value target products.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Dual atom catalysts for rapid electrochemical reduction of CO to ethylene

Strong CO adsorption and facile CO dimerization are the key challenges in electrochemical CO2 reduction towards multi-carbon (C2+) products. We recently showed that CoPc immobilized on a single-walled carbon nanotube can selectively reduce CO2 to methanol. This is enabled through molecular strain, which dramatically improves the CO adsorption energy to CoPc, which in turn facilitates methanol formation. We now examine the extended Phthalocyanine (PcEx) dual atom catalyst (DAC), which is intrinsically strained and contains two catalyst centers, making it a candidate for reducing CO to C2+ products. Using Quantum Mechanics (QM), we screened 20 elements embedded in the PcEx, seeking catalysts with weak hydrogen binding, strong CO binding, and facile CO dimerization. We identi>ied Fe, Ru, Co, and Ir as the best performers and subsequently evaluated the entire CO to C2H4 mechanism (9 steps) using each of these elements as catalysts. In terms of limiting potential and overall exergonicity, we identi>ied CoPcEx as the best catalyst, followed by IrPcEx. We then examined the full CO to C2H4 mechanism on the bimetallic IrCoPcEx catalyst using grand canonical QM to obtain the reaction energetics as a function of applied potential. We conclude that the bimetallic IrCoPcEx is most promising for ef>iciently converting CO to ethylene.

Musgrave, Charles B.↗