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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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13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Building a Framework to Understand Transition Metals' Behavior in Euxinic Conditions (Final Technical Report)

This project focuses first and foremost on metal sulfide geochemistry and mineralogy as controlled by a complex matrix of environmental factors. The principal investigator’s group aim to illuminate the metal-sulfide reaction mechanisms, rates, and pathways through systematic experimentation and data collection and analyzing the relationships between the characteristics of the produced metal sulfide solid-phase/aqueous complexes and the environmental factors. This understanding is essential for obtaining a full picture of the complex cycling patterns of single or multi metal species in sulfidic environments ranging from deep-see basins, hydrothermal vents, inland seas, terrestrial water bodies, to engineered remediation systems. The specific goal of this past project was to illuminate the reaction mechanisms and kinetics of metal anions and sulfide in mixed metal cation-metal anion-sulfide systems under various aqueous conditions (which resembled a range of naturally occurring euxinic settings). For the period of this contract, we investigated the molybdenum-iron-sulfide system, with an emphasis on the conditions that caused solid phase formation. We focused on quantifying the mobility/sequestration of molybdenum under each experimental condition and identified the changes of valence states for each involved element (i.e., Mo, Fe, and S) in the precipitate. We also proposed pathways for the electron transfer that occurred in aqueous chemistry. The major analytical tools used for this study include UV-visible light spectroscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, and synchrotron-based X-ray absorption spectroscopy (access gained through facility proposals to the Canadian Light Source). The biggest finding of this project was that besides pH, the iron-sulfur chemistry has a dominant control of the thiolation kinetics and subsequent reduction of Mo(VI), which are likely prerequisites of molybdenum sequestration in anoxic conditions. The results have been written up as manuscript by the end of this project (see Phillips et al.). The experimental results of this project may be critical for advancing our understanding of (1) basic chemistry involving transition metals and reduced sulfur species, (2) the validity of certain geochemical proxies, and (3) the stability and evolution of euxinic geochemical environments. It is noted that the basic results obtained through this project also have implications for Mo-S cluster-based catalyst development in inorganic chemistry and materials sciences.

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

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo2S3 by Materials Project

Mo2S3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.37–2.69 Å. In the second Mo3+ site, Mo3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing MoS6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Mo–S bond distances ranging from 2.34–2.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3S4 by Materials Project

Mo3S4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Mo+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form edge-sharing MoS6 octahedra. All Mo–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo7S8 by Materials Project

Mo7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mo+2.29+ sites. In the first Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.34–2.69 Å. In the second Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.66 Å. In the third Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.49 Å. In the fourth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. In the fifth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.62 Å. In the sixth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.53 Å. In the seventh Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.35–2.56 Å. In the eighth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the ninth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.64 Å. In the tenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.62 Å. In the eleventh Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the twelfth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.50 Å. In the thirteenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.51 Å. In the fourteenth Mo+2.29+ site, Mo+2.29+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing MoS5 trigonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.32–2.82 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the sixth S2- site, S2- is bonded in a distorted pentagonal planar geometry to five Mo+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to five Mo+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are a spread of Mo–S bond distances ranging from 2.36–2.52 Å. In the second Mo4+ site, Mo4+ is bonded to six S2- atoms to form edge-sharing MoS6 octahedra. There are three shorter (2.37 Å) and three longer (2.52 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is two-dimensional and consists of three MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoS2 by Materials Project

MoS2 is Molybdenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of four MoS2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.42 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.

36 MATERIALS SCIENCE↗