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11 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Reversible Iron Oxyfluoride (FeOF)–Graphene Composites as Sustainable Cathodes for High Energy Density Lithium Batteries

Two large barriers are impeding the wide implementation of electric vehicles, namely driving-range and cost, primarily due to the low specific energy and high cost of mono-valence cathodes used in lithium-ion batteries. Iron is the ideal element for cathode materials considering its abundance, low cost and toxicity. However, the poor reversibility of (de)lithiation and low electronic conductivity prevent iron-based high specific energy multi-valence conversion cathodes from practical applications. In this work, a sustainable FeOF nanocomposite is developed with extraordinary performance. The specific capacity and energy reach 621 mAh g –1 and 1124 Wh kg –1 with more than 100 cycles, which triples the specific capacity, and doubles the specific energy of current mono-valence intercalation LiCoO 2 . This is the result of an effective approach, combing the nanostructured FeOF with graphene, realized by making the (de)lithiation reversible by immobilizing FeOF nanoparticles and the discharge products over the graphene surface and providing the interparticle electric conduction. Importantly, it demonstrates that introducing small amount of graphene can create new materials with desired properties, opening a new avenue for altering the (de)lithiation process. Finally, such extraordinary performance represents a significant breakthrough in developing sustainable conversion materials, eventually overcoming the driving range and cost barriers.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.24 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.13 Å) and one longer (2.24 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There is one shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.03 Å) and two longer (2.06 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.23 Å. In the fourth Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.00 Å) and two longer (2.03 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. Both Fe–F bond lengths are 2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.18 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. All Fe–O bond lengths are 1.91 Å. There are two shorter (2.21 Å) and one longer (2.23 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.98 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.18 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.19 Å) Fe–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.19 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.89 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.30 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Fe–O bond lengths are 1.99 Å. Both Fe–F bond lengths are 2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

FeOF is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is two shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.13 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. F1- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeOF by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2022

Binary Fe/Mn-Based Nanocomposites as Li-Free Cathode Materials for Li Batteries Assembled in Charged State

Li-ion batteries play important roles in this mobile society. The ever-increasing demand for energy storage, particularly from electric vehicles, requires next-generation Li batteries with higher energy density and better safety. In contrast to existing Li-ion batteries using lithiated cathodes and Li-free anodes, we explore Li-free cathodes coupled with lithium/ lithiated anodes in order to construct new Li batteries assembled in a charged state. Here, two highly promising Li-free cathode materials of 1-D FeOF nanorods and 2-D monolayer MnO 2 nanosheets are integrated to make FeOF@MnO 2 nanocomposites. FeOF nanorods are sandwiched by monolayer MnO 2 nanosheets where FeOF nanoparticles could prevent the restacking of the monolayer MnO 2 nanosheets and the presence of monolayer MnO 2 nanosheets could enhance the electrical integration of the FeOF nanorods. Synergistic effects of the binary Fe/Mn-based cathodes can lead to both high voltage and high capacity, compared to individual components. Electrochemical evaluation reveals that binary Fe/Mn-based Li-free cathodes demonstrate promising performances and are worthy of further investigation and optimization.

25 ENERGY STORAGE↗