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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Mechanistic study of dry reforming of ethane by CO 2 on a bimetallic PtNi(111) model surface

Here, we report that ethane (CH 3 CH 3 ), one of the primary components of shale gas, is an attractive candidate for the production of syngas (CO + H 2 ) and ethylene (CH 2 CH 2 ) via the selective C–C and C–H bond cleavage, respectively. Understanding the origin of the selective conversion is essential to the design of a good catalyst for CH 3 CH 3 activation. Herein, we combined density functional theory (DFT) calculations with kinetic Monte Carlo (KMC) simulations to shed light on the mechanism of the oxidative C–H and C–C bond cleavage of CH 3 CH 3 on a PtNi(111) model catalyst using CO 2 as an oxidant, where the estimated selectivity is in good agreement with the experimental results on PtNi nanoparticles supported on CeO 2 . Our calculations show that PtNi is selective to CO via direct CO 2 dissociation and the oxidative C–C bond scission of CH 3 CH 3 via the oxygenated (*C 2 H y O) intermediates. By comparison the CH 2 CH 2 selectivity via the selective C–H bond scission of *CH 3 CH 3 is much lower. Lastly, the kinetic analysis suggests that the selectivity of PtNi toward syngas can be enhanced by facilitating the formation of key *C 2 H y O intermediates, while the selectivity toward CH 2 CH 2 is promoted mainly by accelerating the C–H bond scission of *CH 3 CH 2 to produce *CH 2 CH 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Ellipticity controlled dissociative double ionization of ethane by strong fields

We report the yields of all dissociation channels of ethane dications produced by strong field double ionization were measured. It was found that the branching ratios can be controlled by varying the ellipticity of laser pulses. The CH 3 + formation and H + formation channels show a clear competition, producing the highest and lowest branching ratios at ellipticity of ~0.6, respectively. With the help of theoretical calculations, such a control was attributed to the ellipticity dependent yields of different sequential ionization pathways.

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

Synthesis of Pt 3 Zn 1 and Pt 1 Zn 1 intermetallic nanocatalysts for dehydrogenation of ethane

Pt 3 Zn 1 and Pt 1 Zn 1 intermetallic nanoparticles supported on SiO 2 were synthesized by combining atomic layer deposition (ALD) of ZnO, incipient wetness impregnation (IWI) of Pt, and appropriate hydrogen reduction. Here, the formation of Pt 1 Zn 1 and Pt 3 Zn 1 intermetallic nanoparticles was observed by both X-ray diffraction (XRD) and synchrotron X-ray absorption spectroscopy (XAS). STEM images showed that the 2–3 nm Pt-based intermetallic nanoparticles were uniformly dispersed on a SiO 2 support. The relationships between Pt–Zn intermetallic phases and synthesis conditions were established. In situ XAS measurements at Pt L 3 and Zn K edges during hydrogen reduction provided a detailed image of surface species evolution. Owing to a combined electronic and geometric effect, Pt 1 Zn 1 exhibited much higher reactivity and stability than Pt 3 Zn 1 and Pt in both the direct dehydrogenation and oxidative dehydrogenation of ethane to ethylene reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Structure and dynamics of ethane confined in silica nanopores in the presence of CO 2

Fundamental understanding of the subcritical/supercritical behavior of key hydrocarbon species inside nano-porous matrices at elevated pressure and temperature is less developed compared to bulk fluids, but this knowledge is of great importance for chemical and energy engineering industries. This study explores in detail the structure and dynamics of ethane (C 2 H 6 ) fluid confined in silica nanopores, with a focus on the effects of pressure and different ratios of C 2 H 6 and CO 2 at non-ambient temperature. Quasi-elastic neutron scattering (QENS) experiments were carried out for the pure C 2 H 6 , C 2 H 6 :CO 2 = 3:1, and 1:3 mixed fluids confined in 4-nm cylindrical silica pores at three different pressures (30 bars, 65 bars, and 100 bars) at 323 K. Two Lorentzian functions were required to fit the spectra, corresponding to fast and slow translational motions. No localized motions (rotations and vibrations) were detected. Higher pressures resulted in hindrances of the diffusivity of C 2 H 6 molecules in all systems investigated. Pore size was found to be an important factor, i.e., the dynamics of confined C 2 H 6 is more restricted in smaller pores compared to the larger pores used in previous studies. Molecular dynamics simulations were performed to complement the QENS experiment at 65 bars, providing supportive structure information and comparable dynamic information. The simulations indicate that CO 2 molecules are more strongly attracted to the pore surface compared to C 2 H 6 . The C 2 H 6 molecules interacting with or near the pore surface form a dense first layer (L1) close to the pore surface and a second less dense layer (L2) extending into the pore center. Both the experiments and simulations revealed the role that CO 2 molecules play in enhancing C 2 H 6 diffusion (“molecular lubrication”) at high CO 2 :C 2 H 6 ratios. The energy scales of the two dynamic components, fast and slow, quantified by both techniques, are in very good agreement. Herein, the simulations identified the fast component as the main contributor to the dynamics. Molecule motions in the L2 region are mostly responsible for the dynamics (fast and slow) that can be detected by the instrument.

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

Field Scale Testing of the Thermocatalytic Ethylene Production Process Using Ethane and Actual Coal Fired Flue Gas Co 2

This report provides a summary of the work performed and results obtained from a project supported by the US DOE (DE-FE0031713). In this study, Southern Research (SR) completed field-scale demonstration of a rationally designed novel nano-engineered catalyst driven thermochemical process to produce high yield of ethylene by using CO 2 derived from actual coal-fired flue gas and ethane. This process, referred to here as “CO 2 -ODH” due to CO 2 use via oxidative dehydrogenation (ODH) mechanism, follows a modified pathway to classical steam cracking (SC) process of ethylene production thus paving the way for significantly reduced CO 2 footprint, marginally improved thermodynamics, higher product selectivity and lower reaction temperatures.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2025

Influence of Mo- and Ga-Supported HZSM-5 Co-Catalyst Configuration in Microwave-Assisted Methane and Ethane Dehydroaromatization

Microwave (MW)-assisted dehydroaromatization (DHA) using an Mo-supported HZSM-5 catalyst (Mo/HZSM-5) enhances the value of natural gas resources by converting stranded or underutilized natural gas into value-added chemicals in modular microwave reactor systems. This approach offers the potential to generate economic value. However, natural gas mixtures often contain multiple components, including ethane (C2H6) and propane (C3H8), which complicate the reaction pathways. Ga-supported HZSM-5 (Ga/HZSM-5) catalysts are generally inactive toward CH4 but exhibit higher activity toward C2H6 and C3H8. Therefore, investigating the combination of Mo/HZSM-5 and Ga/HZSM-5 in various catalyst bed configurations is essential. This study explores different co-catalyst bed configurations and CH4/C2H6 feed compositions to determine the most effective way for enhanced natural gas conversion and benzene production.

cocatalyst bed configuration↗
DOE OSTI2017

Anaerobic Oxidation of Ethane, Propane, and Butane by Marine Microbes: A Mini Review

The deep ocean and its sediments are a continuous source of non-methane short-chain alkanes (SCAs) including ethane, propane, and butane. Their high global warming potential, and contribution to local carbon and sulfur budgets has drawn significant scientific attention. Importantly, microbes can use gaseous alkanes and oxidize them to CO 2 , thus acting as effective biofilters. A relative decrease of these gases with a concomitant 13 C enrichment of propane and n-butane in interstitial waters vs. the source suggests microbial anaerobic oxidation. The reported uncoupling of sulfate-reduction (SR) from anaerobic methane oxidation supports their microbial consumption. To date, strain BuS5 isolated from the sediments of Guaymas Basin, Gulf of California, is the only pure culture that can anaerobically degrade propane and n -butane. This organism belongs to a metabolically diverse cluster within the Deltaproteobacteria called Desulfosarcina/Desulfococcus . Other phylotypes involved in gaseous alkane degradation were identified based on stable-isotope labeling and fluorescence in-situ hybridization. A novel syntrophic association of the archaeal genus, Candidatus Syntrophoarchaeum , and a thermophilic SR bacterium, HotSeep-1 was recently discovered from the Guaymas basin, Gulf of California that can anaerobically oxidize n -butane. Strikingly, metagenomic data and the draft genomes of ca. Syntrophoarchaeum suggest that this organism uses a novel mechanism for n -butane oxidation, distinct from the well-established fumarate addition mechanism. These recent findings indicate that a lot remains to be understood about our understanding of anaerobic SCA degradation. This mini-review summarizes our current understanding of microbial anaerobic SCA degradation, and provides an outlook for future research.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Effects of Pore Connectivity on the Sorption of Fluids in Nanoporous Material: Ethane and CO2 Sorption in Silicalite

Adsorption of fluids in nanoporous materials is important for several applications including gas storage and catalysis. The pore network in natural, as well as engineered, materials can exhibit different degrees of connectivity between pores. While this might have important implications for the sorption of fluids, the effects of pore connectivity are seldom addressed in the studies of fluid sorption. We have carried out Monte Carlo simulations of the sorption of ethane and CO2 in silicalite, a nanoporous material characterized by sub-nanometer pores of different geometries (straight and zigzag channel like pores), with varied degrees of pore connectivity. The variation in pore connectivity is achieved by selectively blocking some pores by loading them with methane molecules that are treated as a part of the rigid nanoporous matrix in the simulations. Normalized to the pore space available for adsorption, the magnitude of sorption increases with a decrease in pore connectivity. The increased adsorption in the systems where pore connections are removed by blocking them is because of additional, albeit weaker, adsorption sites provided by the blocker molecules. By selectively blocking all straight or zigzag channels, we find differences in the absorption behavior of guest molecules in these channels.

Gautam, Siddharth (ORCID:0000000314435382)↗
NASA NTRS1970

Indigenous lunar methane and ethane

Methane and ethane released from Apollo 11 lunar samples by crushing or acid treatment, suggesting carbides hydrolysis as main source

Abell, P. I.↗
NASA NTRS1981

A study of ethane on Saturn in the 3 micron region

C2H6 has been detected in absorption on Saturn from 3-micron airborne spectra. Based on comparisons with laboratory spectra of C2H6, the ethane abundance has been estimated at 7.5 plus or minus 3.5 cm-amagat, equivalent to a column abundance of 3.0 plus or minus 1.4 cm-amagat. The results support expectations that CH4 photolysis is a major disequilibrating mechanism in the upper atmosphere of the outer planets and Titan.

Bjoraker, G. L.↗
NASA NTRS1983

Ethane ocean on Titan

Voyager I radio occultation data is employed to develop a qualitative model of an ethane ocean on Titan. It is suggested that the ocean contains 25 percent CH4 and that the ocean is in dynamic equilibrium with an N2 atmosphere. Previous models of a CH4 ocean are discounted due to photolysis rates of CH4 gas. Tidal damping of Titan's orbital eccentricity is taken as evidence for an ocean layer approximately 1 km deep, with the ocean floor being covered with a solid C2H2 layer 100 to 200 m thick. The photolytic process disrupting the CH4, if the estimates of the oceanic content of CH4 are correct, could continue for at least one billion years. Verification of the model is dependent on detecting CH4 clouds in the lower atmosphere, finding C2H6 saturation in the lower troposphere, or obtaining evidence of a global ocean.

Lunine, J. I.↗
NASA NTRS1984

The 12 micron band of ethane - High-resolution laboratory analysis with candidate lines for infrared heterodyne searches

Attention is given to the results of a laboratory study of the v9 band of ethane at 12 microns, using both high resolution Fourier transform and diode laser absorption spectroscopy. The analysis to which about 2000 transitions in this band have been subjected includes the normal rotational terms as well as the higher order effects of l-doubling, l-resonance, internal rotation, and a Coriolis resonance with the 3v4 state. A model is presented for the v9 band which is able to reproduce the observed features to an accuracy of better than 0.001/cm, and a list has been compiled for v9 transitions, occurring near C-14O2 laser lines, that are good candidates for laser heterodyne searches.

Atakan, A. K.↗