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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Materials Design Directions for Solar Thermochemical Water Splitting

The sustainable, economical production of molecular hydrogen is a crucial component of a net zero-greenhouse-gas-emissions future. Solar thermochemical water splitting (STWS) offers a renewable route to hydrogen with the potential to help decarbonize several industries, including transportation, manufacturing, mining, metals processing, and electricity generation, as well as provide sustainable hydrogen as a chemical feedstock. STWS uses high temperatures generated from concentrated sunlight or other sustainable means for high-temperature heat to produce hydrogen and oxygen from steam. For example, in its simplest form of a two-step thermochemical cycle, a redox-active metal oxide is heated to ≈1700-2000 K, driving off molecular oxygen while producing oxygen vacancies in the material. The reduced metal oxide then cools (ideally with the extracted heat recuperated for re-use) and, in a separate step, comes into contact with steam, which reacts with oxygen vacancies to produce molecular hydrogen while recovering the original state of the metal oxide. Despite its promising use of the entire solar spectrum to split water thermochemically, the current estimated cost of hydrogen produced via STWS is ≈4-6× the U.S. Department of Energy (DOE) Hydrogen Shot target value of $1/kg. One contributing approach to bridging this cost gap is the design of new materials with improved thermodynamic properties to enable higher efficiencies. The state-of-the-art (SOA) redox-active metal oxide for STWS is ceria (CeO 2 ), due to its close to optimal, although too high, oxygen vacancy formation enthalpy and large configurational and electronic entropy of reduction. However, ceria requires high operating temperatures and its efficiency is insufficient. Therefore, efforts to increase the efficiency of STWS cycles have focused on further optimizing oxygen vacancy formation enthalpies and augmenting the reduction entropy via substitution or doping and materials discovery schemes. Examples of the latter include the perovskites BaCe 0.25 Mn 0.75 O 3 and (Ca,Ce)(Ti,Mn)O 3 . These efforts and others have revealed intuitive chemical principles for the efficient and systematic design of more effective materials, such as the strong correlation between the enthalpies of crystal bond dissociation and solid-state cation reduction with the enthalpy of oxygen vacancy formation, as well as configurational entropy augmentation via the coexistence of two or more redox-active cation sublattices. The purpose of this chapter is to prepare the reader with an up-to-date account of STWS redox-active materials, both the SOA and promising newcomers, as well as to provide chemically intuitive strategies for improving their cycle efficiencies through materials design – in conjunction with ongoing efforts in reactor engineering and gas separations – to reach the cost points for commercial viability. First, we will introduce the thermodynamics of STWS using a two-step, metal-oxide, thermochemical cycle with economics in mind. We also will compare the pros and cons of processes that do or do not involve phase changes. Second, we will describe the qualities that make ceria the SOA STWS redox-active material, as well as its limitations. Third, we will survey some of the most promising candidates to date in the search for materials to supplant ceria, emphasizing the post-ternary, metal-oxide-perovskite alloys. Lastly, we will enumerate and discuss the following materials design directions for STWS redox-active materials: crystal reduction potentials as a proxy for oxygen vacancy formation enthalpies, engineering the electronic and configurational entropy of reduction via f-shells and simultaneous redox, and vetting materials stability via temperature-dependent phase diagrams and melting-point prediction.

08 HYDROGEN↗
NASA NTRS1991

Infrared spectroscopy of a Cygnus A - Implications for the obscured active nucleus

Near-infrared spectroscopic observations of the central regions of the luminous radio galaxy Cygnus A are presented and interpreted in terms of an obscured quasar nucleus. Strong emission is detected in the molecular hydrogen lines 1-0 S(1) and 1-0 S(3), the strengths of which are accounted for through heating by the nuclear hard X-ray source. The large equivalent widths of these molecular hydrogen lines and the near-infrared narrow hydrogen recombination lines suggest that the observed nuclear continuum is strongly attenuated at 2 microns. The observed upper limit to the flux of broad Pa-alpha implies an extinction to the putative broad line region AV(BL) of at least 24 mag, and the observed continuum intensity of the nuclear point source at 2.2 microns gives an extinction of 43 +/-9 mag toward the optical-infrared continuum. These estimates are consistent with the gas column density inferred from the low-energy X-ray cutoff. Strong forbidden Si VI 1.962-micron line emission from Cygnus A is also reported.

Ward, Martin J.↗
NASA NTRS1973

The greenhouse of Titan.

Analysis of non-gray radiative equilibrium and gray convective equilibrium on Titan suggests that a massive molecular-hydrogen greenhouse effect may be responsible for the disagreement between the observed IR temperatures and the equilibrium temperature of an atmosphereless Titan. Calculations of convection indicate a probable minimum optical depth of 14 which corresponds to a molecular hydrogen shell of substantial thickness with total pressures of about 0.1 bar. It is suggested that there is an equilibrium between outgassing and blow-off on the one hand and accretion from the protons trapped in a hypothetical Saturnian magnetic field on the other, in the present atmosphere of Titan. It is believed that an outgassing equivalent to the volatilization of a few kilometers of subsurface ice is required to maintain the present blow-off rate without compensation for all geological time. The presence of an extensive hydrogen corona around Titan is postulated, with surface temperatures up to 200 K.

Sagan, C.↗
NASA NTRS1989

Ultraviolet spectrometer observations of Neptune and Triton

Results from the occultation of the sun by Neptune imply a temperature of 750 + or - 150 kelvins in the upper levels of the atmosphere (composed mostly of atomic and molecular hydrogen) and define the distributions of methane, acetylene, and ethane at lower levels. The ultraviolet spectrum of the sunlit atmosphere of Neptune resembles the spectra of the Jupiter, Saturn, and Uranus atmospheres in that it is dominated by the emissions of H Lyman alpha (340 + or - 20 rayleighs) and molecular hydrogen. The extreme ultraviolet emission in the range from 800 to 1100 angstroms at the four planets visited by Voyager scale approximately as the inverse square of their heliocentric distances. Weak auroral emissions have been tentatively identified on the night side of Neptune. Airglow and occultation observations of Triton's atmosphere show that it is composed mainly of molecular nitrogen, with a trace of methane near the surface. The temperature of Triton's upper atmosphere is 95 + or - 5 kelvins, and the surface pressure is roughly 14 microbars.

Broadfoot, A. L.↗
NASA NTRS1994

Gamma-ray observations of Ophiuchus with EGRET: The diffuse emission and point sources

Observations of the Ophiuchus region made with the Energetic Gamma-Ray Experiment Telescope (EGRET) on the Compton Gamma Ray Observatory (CGRO) during the first 2 1/2 years of operation show the diffuse emission from the interstellar gas in Ophiuchus as well as variable emission from two point sources. The gamma-ray emission is modeled in terms of cosmic-ray interactions with atomic and molecular hydrogen in Ophiuchus and with low-energy photons along the line of sight. The model also includes the flux from the two point sources and an isotropic diffuse contribution. The cosmic-ray density is assumed to be uniform. The derived ratio of molecular hydrogen column density to integrated CO intensity is (1.1 +/- 0.2) x 10(exp 20) H-mols/sq cm (K km/s)(exp -1). At the sensitivity and resolution of the gamma-ray data, no variation of this ratio over the modeled region is discernible, nor are any regions of enhanced cosmic-ray density apparent. The model was fitted to seven narrow energy bands to obtain the energy depedence of the gamma-ray production function and the spectra of the point sources. The derived production function is in good agreement with theoretical calculations and the local cosmic-ray electron and proton spectra. The positions of the point sources were determined from maximum likelihood analysis of the gamma-ray emission observed in excess of the diffuse model. We identify one point source with the quasar PKS 1622-253, which has an average flux, E greater than 100 MeV, of (2.5 +/- 0.5) x 10(exp -7) photons/sq cm/s and photon spectral index -1.9 +/- 0.3. The other source, denoted GRO J1631-27, has not yet been identified at other wavelengths. Its average flux, E greater than 100 MeV, is (1.1 +/- 0.4) x 10(exp -7) photons/sq cm/s; however, its spectral index is poorly determined. The spectral index and intensity of the isotropic contribution to the model agree well with the extragalactic diffuse emission derived from the SAS 2 data.

Hunter, S. D.↗
NASA NTRS1986

The HD/H2 ratio in the atmosphere of Uranus

High resolution spectra of HD and H2 were brought together to derive the D/H ratio for Uranus. The deuterium concentration in the dominant molecular hydrogen phase is least susceptible to the effects of isotope fractionation in the planetary atmosphere, and the determination of relative abundances of HD and H2 is unambiguous due to nearness and relative weakness of the chosen spectral lines. The HD 5-0 R(0) and R(1) dipole lines and the H2 4-0 S(0), S(1), and S(2) quadrupole lines were obtained with a PEPSIOS instrument at the Palomar 5-meter telescope. The H2 spectra, which resolve the asymmetric line profiles resulting from pressure shifts in the deep stratified Uranus atmosphere, unambiguously define the line-of-sight hydrogen abundance for comparison with the HD spectra. The 5-0 band of HD was chosen to minimize interference from blended CH4 lines. However, weak interfering lines were found in the 5-0 bands from Uranus as well, and some uncertainties remain regarding the intrinsic line strengths in molecular hydrogen, complicating the analysis of the HD/H2 data. Nevertheless, it is established that the D/H ratio in the atmosphere of Uranus is smaller than the Jovian value, and is significantly smaller than recent theoretical predictions for Uranus based on estimates of isotope fractionation in the pre-planetary solar nebulae.

Trauger, J. T.↗
NASA NTRS1985

Constraints on the galactic distribution of cosmic rays from the COS-B gamma-ray data

The diffuse component of the galactic high energy gamma rays results mainly from the interaction of CR nuclei and electrons with the nuclei of the interstellar gas. An additional contribution is obtained from the interaction of CR electrons with the interstellar photons through the inverse-Compton (IC) process. Gamma ray astronomy therefore offers an excellent means to study the distribution of CR particles throughout the Galaxy, but it is essential to know the distribution of the target interstellar gas particles, the major constituents being atomic and molecular hydrogen. Large scale millimeter wave surveys of the CO molecule covering more than half of the Milky Way, obtained with the Columbia 1.2 m telescopes, are currently available and are used to trace the H2; the COS-B observations have sufficient resolution and sensitivity to constrain the relation between the integrated CO line intensity and the molecular hydrogen column density.

Bloemen, J. B. G. M.↗
DOE OSTI2022

A Molecular Gas Ring Hidden in the Sombrero Galaxy

We present Herschel, ALMA, and MUSE observations of the molecular ring of Messier 104, also known as the Sombrero galaxy. These previously unpublished archival data shed new light on the content of the interstellar medium of M104. In particular, molecular hydrogen measured by CO emission and dust measured by far-infrared light are uniformly distributed along the ring. The ionized gas revealed by Hα and [C II] emission is distributed in knots along the ring. Despite being classified as an SAa galaxy, M104 displays features typical of early-type galaxies. We therefore compared its [C II] and dust emission to a sample of early-type galaxies observed with Herschel and SOFIA. The [C II]/FIR ratio of M104 is much lower than that of typical star-forming galaxies and is instead much more similar to that of early-type galaxies. By classifying regions using optical emission line diagnostics, we also find that regions classified as H II lie closer to star-forming galaxies in the [C II]/FIR diagram than those classified as low-ionization emission regions. The good match between [C II] and Hα emission, in conjunction with the lack of correlation between CO emission and star formation, suggests that there is very limited active star formation along the ring and that most of the [C II] emission is from ionized and neutral atomic gas rather than molecular gas. From the total intensity of the CO line, we estimate a molecular hydrogen mass of 0.9 × 10 9 M ⊙ , a value intermediate between those of early-type galaxies and the content of the molecular ring of our galaxy.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2005

Molecule Formation at High Extinction and Low Metallicity in the Magellanic Clouds

During 2005, our FUSE research group prepared two major FUSE surveys of interstellar molecular hydrogen: 1. Galactic Disk Sightlines. We measured N(H2) in rotational states J = 0 and 1 and in higher states, J = 2,3,4,5, sometimes up to J = l, for 139 sightlines to Galactic OB stars. 2. High-Latitude QSO sightlines. We surveyed 50 sightlines to high-latitude QSOs, finding H2 in most of them (44 of 50). 3 . Molecular Hydrogen in Infrared Cirrus. Related to the high-latitude H2 survey (#2), we examined the high-latitude infrared cirrus and its correlation with H2. In addition, we are accumulating H2 measurements for additional 0 stars in the Magellanic Clouds (LMC and SMC) to add to the previously published survey.

Shull, J. Michael↗
NASA NTRS1988

Molecular processes in comets

The transition dipole moments of the c 3 Pi u - a 3 Sigma g +, i 3 Pi g - c 3 Pi u, and i 3 Pi g - b 3 Sigma u + transitions of molecular hydrogen were calculated over a wide range of internuclear distances R. Calculations of the emission spectra are nearing completion. Substantial progress was made in the calculation of the absorption coefficient of a colliding pair of hydrogen atoms in the binary encounter approximation. Detailed calculations were performed on the continuum emission arising from the excitation of the a 3 sigma g + state of H2 by the impact of electrons of various energies. Each curve is labelled by the electron energy in electron volts. The strong emission near Lyman alpha is interesting in that it is produced by excitation of molecular hydrogen.

Dalgarno, A.↗
NASA NTRS1982

The interrelation of cosmic gamma-rays and interstellar gas in the range l:65-180 deg

New date on the distribution of molecular hydrogen in the first and second quadrants allow a detailed analysis of the relationship between the column density of gas (in all major forms) and the intensity of cosmic gamma-rays in the Galaxy. It is concluded that most of the features observed in the gamma-ray map can be explained in terms of cosmic-ray interactions with the gas in the ISM, with molecular hydrogen playing an important role. The cosmic-ray intensity in the important production regions appears to be roughly independent of galactocentric distance, R, for l:65-100 deg and to fall off slowly with R for l:100-180 deg.

Arnaud, K.↗
NASA NTRS1976

The interstellar medium in the line of sight to X Persei and 3U 0352+30

The X-ray absorption column of 3U 0352+30 obtained with the Copernicus X-ray telescopes is compared with the atomic and molecular hydrogen column densities in the line of sight to X Per, as measured with the Copernicus ultraviolet telescopes, and with the visible reddening of X Per, by means of reddening/X-ray absorption-column relationships. The results are consistent with both the star and X-ray source being equidistant. When comparing X-ray absorbing column densities with those derived by other means, it is necessary to include the effects of molecular hydrogen in the line of sight to X Per and, in particular, the related number of medium-weight elements. It is suggested that failure to do this in previous work may account for reported discrepancies between the X-ray and radio column densities to the Crab Nebula and other sources. The far-ultraviolet extinction curve of X Per is presented.

Mason, K. O.↗
NASA NTRS1978

Ionization of interstellar H2 clouds by supernovae

Two destruction mechanisms for molecular hydrogen in the H I regions of the interstellar medium were given by Stecher and Williams (1967). The first is dominant in weak radiation fields and involves photon excitation (at about 1000 A) to the first excited electronic state with a subsequent decay into the vibrational continuum of the ground state. The second destruction mechanism is dominant in the strong photon fields that exist when a supernova explosion occurs. It involves photoionization (at about 1000 A) from metastable high vibrational levels produced by photon excitation (in the same wavelength range) to an excited electronic state and subsequent decay to bound vibrational levels. It is shown that ionization of molecular hydrogen can occur at considerable distances from such supernova events while the atomic hydrogen remains neutral. The effect should be observable in the dispersion measures of new pulsars.

Stecher, T. P.↗
NASA NTRS2011

Microwave Spectroscopy of Complex Molecules Around the Young Protostar Chamaeleon MMS1

Observations are presented of emission lines from organic molecules at frequencies 30-100 GHz in the vicinity of the extremely young, chemically rich, very low-luminosity protostar and candidate first hydrostatic core Chamaeleon MMS1. Column densities are derived and emission maps are presented for species including polyynes, cyanopolyynes, sulphuretted carbon-chains and methanol. Emission from the carbon-chain-bearing species peaks very near to the protostar; methanol peaks about 0.1 pc further away. The mean molecular hydrogen number density is calculated to be 10(exp 6) per cc. and the gas kinetic temperature is in the range 4-7 K. The abundances of long carbon chains (including C6H and HC7N) are very large -- similar to those found in the most carbon-chain-rich regions of the Galaxy, and indicative of a non-equilibrium carbon chemistry. The observed methanol and acetaldehyde abundances indicate active grain-surface chemistry and desorption processes. The carbon-chain anions C4H- and C6H- were not detected and the upper limit on the anion-to-neutral ratio for C4H- is less than 0.02% and for C6H-, less than 10%. These values are consistent with previous observations in interstellar clouds and low-mass protostars. Deuterated HC3N and c-C3H2 were detected, with fractionation ratios of about 4%, and 22%, respectively. A low c-C3H2 ortho-to-para ratio was measured, which is consistent with a molecular hydrogen ortho-to-para ratio of close to zero and implies a relatively young chemical age (less than about 10(exp 5) yr) for the matter surrounding Cha-MMS1. These observations show that a high level of chemical complexity can be present in star-forming gas.

Cordiner, Martin A.↗
DOE OSTI2025

Introducing metal–sulfur active sites in metal–organic frameworks via post-synthetic modification for hydrogenation catalysis

Metal–sulfur active sites play a central role in catalytic processes such as hydrogenation and dehydrogenation, yet the majority of active sites in these compounds reside on the surfaces and edges of catalyst particles, limiting overall efficiency. Here we present a strategy to embed metal–sulfur active sites into metal–organic frameworks (MOFs) by converting bridging or terminal chloride ligands into hydroxide and subsequently into sulfide groups through post-synthetic modification. We apply this method to two representative MOF families: one featuring one-dimensional metal–chloride chains and another containing discrete multinuclear metal clusters. Crystallographic and spectroscopic analyses confirm structural integrity and sulfide incorporation, and the transformation is monitored by in situ total scattering methods. The sulfided MOFs display enhanced catalytic activity in the selective hydrogenation of nitroarenes using molecular hydrogen. Density functional theory calculations indicate that sulfur incorporation promotes homolytic metal–ligand bond cleavage and facilitates H 2 activation. This work establishes an approach to construct MOFs featuring accessible metal–sulfide sites.

Catalyst synthesis↗
DOE OSTI2020

Materials Data on H4NF2 by Materials Project

N2(H2)3(HF2)2 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of six hydrogen fluoride hydrogen fluoride molecules, six molecular hydrogen molecules, and three nitrogen molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2 by Materials Project

H2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and four molecular hydrogen molecules.

36 MATERIALS SCIENCE↗