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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
KP4(CO)4(O2)2 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and four KP4(CO)4 sheets oriented in the (0, 0, 1) direction. In each KP4(CO)4 sheet, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All K–O bond lengths are 2.61 Å. C+1.25- is bonded in a 4-coordinate geometry to one C+1.25- and two equivalent P5+ atoms. The C–C bond length is 1.60 Å. Both C–P bond lengths are 1.75 Å. P5+ is bonded in a 1-coordinate geometry to two equivalent C+1.25- and one O2- atom. The P–O bond length is 1.49 Å. O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom.
SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.74 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom.
SrC2O4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom.
LiHC2O4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one carbon dioxide molecule and one HCO2Li sheet oriented in the (0, 1, 0) direction. In the HCO2Li sheet, Li1+ is bonded in a 4-coordinate geometry to two equivalent H1+ and two O2- atoms. Both Li–H bond lengths are 1.76 Å. There are one shorter (2.55 Å) and one longer (2.81 Å) Li–O bond lengths. C3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. H1+ is bonded in a linear geometry to two equivalent Li1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C3+ atom.
CaC2O4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaC2O4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.56 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–3.04 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.33 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one C3+, and one O2- atom. The O–O bond length is 1.45 Å. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one O2- atom.
TDA Research is developing a novel hybrid membrane-sorbent system for the post-combustion capture of carbon dioxide (CO 2 ) from supercritical pulverized coal (PC) power generation facilities or large point industrial emitters. Here, the novel design incorporates a 1st-stage continuous membrane separator developed by Membrane Technology and Research, Inc. (MTR) with a dual-bed radial-flow sorbent contactor (designed and developed at TDA). Testing of a pilot unit at 1 MWe scale has been conducted at the site for emerging technologies at the Technology Centre Mongstad (TCM) in Mongstad, Norway using residue fluid catalytic cracker (RFCC) flue gas from Equinor’s Mongstad refinery.
In MIT’s Zero-Carbon Biofuels work, under ARPAe’s EcoSynBio funding, we capitalized on our previously developed technology of the oleaginous yeast, Yarrowia lipolytica, engineered to produce high titer biodiesel-like lipids and alkanes, and set out to reduce or eliminate CO 2 generation during lipid production. We set out to do this by both engineering Y. lipolytica with the necessary enzymes to allow the generation of reducing equivalents from H 2 , formic acid, or methanol, and, in parallel, installing the non-oxidative glycolysis (NOG) pathway. The goal was that combination of these two would enable stoichiometric conversion of glucose and acetate to biodiesel products. Furthermore, our ARPAe Electrofuels funded research, yielded a very innovative two-stage system where gases comprising CO 2 and H 2 are used for the production of liquid fuels. Acetate is produced from CO 2 and H 2 , via acetogenic fermentation, in the first stage as the intermediary product, then fed to Y. lipolytica in the second stage, for conversion to lipids and alkanes. To increase the commercial competitiveness of the two-stage system, by improvement to the overall productivity, we recently showed that synergistic substrate co-feeding drastically enhances CO 2 fixation rates and set out to explore additional co-substrate pairs, including methanol and formic acid, in order to maximize acetate productivity. Finally, given the attractiveness as a biofuel, we also set out to attempt an important increase in the production of alkanes over lipids in Yarrowia.
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Cu/BEA was synthesized via incipient wetness impregnation with Cu(NO)3-2.5H2O to achieve 5 wt.% Cu loading. Bronsted acid sites were quantified with isopropylamine temperature programmed desorption.