Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Zn(CO2)2”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn(CO2)2 by Materials Project

ZnC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.00–2.41 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2(CO2)2 by Materials Project

Zn(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2(CO2)2 by Materials Project

Zn(HCOO)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of distorted edge and face-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of face and corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.17 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. There are twelve inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the seventh C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the eighth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the ninth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the tenth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the twelfth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Zn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one C2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnC4(N2O)4 by Materials Project

Zn(CN4)2(CO2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight formic acid molecules and one Zn(CN4)2 framework. In the Zn(CN4)2 framework, Zn2+ is bonded in a tetrahedral geometry to four equivalent N+1.25- atoms. All Zn–N bond lengths are 2.03 Å. C4+ is bonded in a water-like geometry to two equivalent N+1.25- atoms. Both C–N bond lengths are 1.34 Å. There are two inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a 3-coordinate geometry to one Zn2+, one C4+, and one N+1.25- atom. The N–N bond length is 1.36 Å. In the second N+1.25- site, N+1.25- is bonded in a distorted water-like geometry to two N+1.25- atoms. The N–N bond length is 1.30 Å.

36 MATERIALS SCIENCE↗
NASA NTRS2007

CO2-Reduction Primary Cell for Use on Venus

A document proposes a CO2-reduction primary electrochemical cell as a building block of batteries to supply electric power on the surface of Venus. The basic principle of the proposed cell is similar to that of terrestrial Zn-air batteries, the major differences being that (1) the anode metal would not be Zn and (2) CO2, which is about 96.5 mole percent of the Venusian atmosphere, would be used, instead of O2, as the source of oxygen.

West, William↗
DOE OSTI2020

Materials Data on ZnC5O8 by Materials Project

Zn(CO2)3(CO)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen formaldehyde molecules and eight Zn(CO2)3 clusters. In each Zn(CO2)3 cluster, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.70 Å. There are three inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Zn2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one C+2.80+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one C+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnC2(N2O)4 by Materials Project

Zn(N2)4(CO2)2 is Cyanogen Chloride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, eight nitrogen molecules, and two zinc molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoN)2 by Materials Project

Zn(CoN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Zn(CoN)2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.73 Å. Zn2+ is bonded to four equivalent N3- atoms to form corner-sharing ZnN4 tetrahedra. All Zn–N bond lengths are 2.18 Å. N3- is bonded in a see-saw-like geometry to two equivalent Co2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Enzymatic Properties of an Alkaline and Chelator Resistant Proportional to alpha-Amylase from the Alkaliphilic Bacillus sp. Isolate L1711

An alkaliphilic amylase producing bacterium, Bacillus sp. strain L1711, was selected among 13 soda lakes isolates. When grown at pH 10.5 and 370 C, strain L1711 produced multiple forms of amylases in the culture broth. One of these, BAA, was purified from the culture supernatant by QAE column chromatography and preparative native gel electrophoresis. The molecular weight of BAA was determined to be 51 kDa by denaturing gel electrophoresis. The pH optima for activity below and above 40 C were 9.5-10.0 and 7.0-7.5 respectively. BAA was stable in the pH range 6-11 and was completely inactivated at 55?C. The thermostability was not increased in the presence of Ca(2+). The enzyme was strongly inhibited by Ca(2+), Zn(2+), Mg(2+), Mn(2+), Ba(2+) and Cu(2+), whereas the presence of Na(+), Co2+ and EDTA (10 mM) enhanced enzymatic activity. The K(sub m) and specific activity of BAA on soluble starch were 1.9 mg/ml and 18.5 U/mg respectively. The main end products of hydrolysis were maltotetraose, maltose and glucose .

Bernhardsdotter, Eva C. M. J.↗
DOE OSTI2025

Action at a distance: The remarkable coupling of CO 2 uptake to electron transfer in specialized cyanobacterial NDH-1 complexes

Cyanobacteria achieve highly efficient photosynthesis using a CO 2 -concentrating mechanism relying on specialized Type I (NDH-1) complexes. Among these, NDH-1 3 and NDH-1 4 catalyze redox-coupled hydration of CO 2 to bicarbonate, supporting carbon fixation in carboxysomes. The mechanism of coupling electron transfer to CO 2 -hydration by these variant NDH-1 complexes remains unknown. We engineered a Synechococcus PCC7942 strain that expresses exclusively the high flux/low affinity NDH-14 complex, enabling the observation of the coupling of CO 2 hydration to cyclic electron flow in isolation from the other NDH-1 isoforms normally present in cells. We found that inhibition of the CupB protein by the carbonic anhydrase inhibitor ethoxzolamide (EZ) suppressed CO 2 uptake, slowed photosystem I rereduction, and abolished proton pumping as probed by acridine orange fluorescence. These effects were absent in strains lacking Cup proteins, confirming specificity. The results demonstrate that CO 2 hydration and electron transfer through NDH-14 are tightly coupled via proton translocation across the thylakoid membrane. These findings provide direct evidence for the bidirectional interaction in bioenergetic coupling between the plastoquinone reduction and the CO 2 uptake at the distal Zn-site over a span of ~150 Å and support a proton-removal hypothesis involving the proton transfer pathways from the Zn-site of CO2 hydration to an energetically coupled proton loading site evolutionarily repurposed from the ancestral proton pumping mechanism to enable energetic CO 2 uptake.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1973

Study of CO2 sorbents for extravehicular activity

Portable life support equipment was studied for meeting the requirements of extravehicular activities. Previous studies indicate that the most promising method for performing the CO2 removal function removal function were metallic oxides and/or metallic hydroxides. Mgo, Ag2, and Zno metallic oxides and Mg(OH)2 and Zn(OH)2 metallic hydroxides were studied, by measuring sorption and regeneration properties of each material. The hydroxides of Mg and Zn were not regenerable and the zinc oxide compounds showed no stable form. A silver oxide formulation was developed which rapidly absorbs approximately 95% of its 0.19 Kg CO2 Kg oxide and has shown no sorption or structural degeneration through 22 regenerations. It is recommended that the basic formula be further developed and tested in large-scale beds under simulated conditions.

Colombo, G. V.↗
NASA NTRS1999

Layered double hydroxide stability. 2. Formation of Cr(III)-containing layered double hydroxides directly from solution

Solutions containing divalent metal [M(II) = Mg2+, Zn2+, Co2+, Ni2+, Mn2+] chlorides and CrCl3 6H2O were titrated with NaOH to yield, for M(II) = Zn, Co, and Ni, hydrotalcite-like layered double hydroxides (LDHs), [[M(II)]1-z[Cr(III)]z(OH)2][Cl]z yH2O, in a single step, without intermediate formation of chromium hydroxide. Analysis of the resultant titration curves yields solubility constants for these compounds. These are in the order Zn < Ni approximately Co, with a clear preference for formation of the phase with z = 1/3. With Mg2+ as chloride, titration gives a mixture of Cr(OH)3 and Mg(OH)2, but the metal sulfates give Mg2Cr(OH)6 1/2(SO4) by a two-step process. Titrimetric and spectroscopic evidence suggests short-range cation order in the one-step LDH systems.

Non-NASA Center↗
DOE OSTI2021

Uptake of aqueous heavy metal ions (Co2+, Cu2+ and Zn2+) by calcium-aluminium-silicate-hydrate gels

Highlights: • C-A-S-H gels containing metal ions (Co{sup 2+}, Cu{sup 2+} or Zn{sup 2+}) were precipitated by a sol-gel technique. • Uptake mechanism and immobilization capacity of divalent metal ions by C-A-S-H are elucidated. • Up to ~55–60 mol% of Zn can be incorporated in defective tobermorite-type C-A-S-H. • Metal uptake by C-A-S-H is controlled mainly by isomorphous substitution for Ca ions. • Crystal-chemical features of C-A-S-H gels and implications for practical application are discussed. Calcium-aluminium-silicate-hydrate (C-A-S-H) gels containing heavy metal ions (Me: Co{sup 2+}, Cu{sup 2+} or Zn{sup 2+}) were precipitated at different Me/Si molar ratios to study the uptake mechanism and immobilization capacity. Aqueous solution chemistry and solid-phase characterization using XRD, FTIR, ESEM-EDX, TEM-HAADF and TG-DSC methods reveal threshold values for ion substitution of ~55–60 mol% for Zn, ~30–40 mol% for Co and ~25–30 mol% for Cu in defective tobermorite-type C-A-S-H with (Ca + Me)/(Si + Al) molar ratios from 0.86 to 1.04. At higher aqueous Me concentrations, Me (chloride) hydroxides start to co-precipitate. The uptake mechanism of Me ions by C-A-S-H is based on (i) isomorphous substitution of Me for Ca in the CaO layer, (ii) ion exchange in the interlayer, (iii) tetrahedral substitution (Zn) within the dreierketten chains and (iv) surface adsorption onto the C-A-S-H gel structure. Systematics in crystal-chemistry of Me-bearing C-A-S-H and implications for application and performance in natural and man-made settings are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Co4(SbO6)2 by Materials Project

Co4Zn3(SbO6)2 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three CoO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three CoO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.17 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.20 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Zn–O bond distances ranging from 1.97–2.13 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three SbO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded to two Co2+, one Zn2+, and one Sb5+ atom to form distorted corner-sharing OZnCo2Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, one Zn2+, and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded to three Co2+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share corners with two equivalent OZnCo2Sb tetrahedra and a cornercorner with one OZnCo3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, one Zn2+, and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+, one Zn2+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Co2(CN)12 by Materials Project

Zn(CoZn(CN)6)2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of one CoZn(CN)6 framework and one zinc molecule. In the CoZn(CN)6 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. Zn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Zn–N bond distances ranging from 2.08–2.17 Å. There are three inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Insights into the methanol synthesis mechanism via CO 2 hydrogenation over Cu-ZnO-ZrO2 catalysts: Effects of surfactant/Cu-Zn-Zr molar ratio

In this study, we evaluated aspects of the CO 2 hydrogenation mechanism, correlating structure-activity relationships of Cu-ZnO-ZrO 2 catalysts prepared by one-pot surfactant-assisted co-precipitation with different surfactant ratios. Identifying the CO 2 hydrogenation pathway intermediates is key to controlling the reaction selectivity. Experimental evidence shows that the CO 2 is dissociating into CO* and O* onto the surface of the Cu-ZnO-ZrO 2 catalyst. The adsorption and dissociation of CO2 were evidenced by a combination of in situ ambient-pressure X-ray Photoelectron Spectroscopy (AP-XPS) and Fourier Transform Infrared Spectroscopy (FTIR) with a transmission cell. AP-XPS showed that the catalysts are composed of a Cu 2+ , Zr 3+ , and Zr 4+ mixture and two kinds of Zn 2+ species. After the H 2 reduction process, only Cu 2+ was reduced to Cu0. The Zn and Zr species were oxidized by the dissociated O* species. In situ transmission FTIR showed that CO was adsorbed onto the Cu+/0 sites. The catalyst with the higher surfactant molar ratio exhibited the highest CO 2 conversion close to the equilibrium conversion, as well as a good methanol formation rate.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Towards cost-competitive middle distillate fuels from ethanol within a market-flexible C2 platform-based biorefinery concept

Ethanol to middle distillates (ETMD) is a promising pathway to produce sustainable liquid fuels to decarbonize the hard-to-electrify transportation sectors due to (1) the abundant sugar/starch and lignocellulosic biomass, (2) the existing deployment scale of fuel ethanol production (similar to 29 billion gallons per year globally), and (3) emerging opportunities in C2+ alcohol synthesis from CO2. Here we report a conceptual market-responsive biorefinery centered around a new ETMD pathway based on one-step ethanol to butene-rich olefins (ETO) over a Cu-Zn-Y/Beta catalyst. Specifically, this ethanol conversion pathway comprises one-step ETO, oligomerization, and hydrotreating. This ETO is distinct from that in the conventional ethanol-to-jet process which is based on two-step ethanol to ethylene and ethylene oligomerization to butenes. Butene-rich olefins can be shifted to butadiene-rich products by simply changing the reaction atmosphere from hydrogen to inert gas over the same ETO catalyst. Leveraging the experimental results, baseline techno-economic analysis (TEA) and sensitivity analysis indicate that the ethanol conversion cost is $0.60 per gallon gasoline equivalent (GGE), with opportunities for further cost reduction via improving the liquid hydrocarbon yield and space velocities, and process optimization on balancing dewatering of ethanol feed prior to the ETO step. The minimum fuel selling price (MFSP) of liquid hydrocarbons derived from corn starch ethanol with butadiene as coproduct is $1.64 per GGE, in the range that is cost competitive with petroleum kerosene-type jet fuel. Projected MFSP for cellulosic ethanol (corn stover) derived hydrocarbons is below $3.00 per GGE and co-production of butadiene further reduces the MFSP to $1.70 per GGE. The Well-to-Wake life-cycle analysis indicates that 85% greenhouse gas emission reduction can be achieved when using corn stover compared to petroleum reference and the associated carbon credits will provide significant economic incentives to favor the cellulosic ethanol-derived hydrocarbon fuels. This study demonstrates a low-cost pathway to middle distillate fuels leveraging existing ethanol infrastructure, where catalysis innovation drives the reduction of process complexity and flexible coproduction of a value-added chemical product.

Zhang, Junyan↗