skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3)

Abstract

Ultrahigh energy density batteries based on α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN{sub 2} + 2 Li{sup +} + 2 e{sup −} ⇌ Li{sub 3}BN{sub 2} electrochemical cell reaction leads to a voltage of 3.62 V (vs Li/Li{sup +}), theoretical energy densities of 3251 Wh/kg and 5927 Wh/l, with capacities of 899 mAh/g and 1638 mAh/cm{sup 3}, while the cell volume of α-Li{sub 3}BN{sub 2} shrinks only 2.8% per two-electron transfer on charge. These values are far superior to the best existing or theoretically designed intercalation or conversion-based positive electrode materials. For comparison, the theoretical energy density of a Li–O{sub 2}/peroxide battery is 3450 Wh/kg (including the weight of O{sub 2}), that of a Li–S battery is 2600 Wh/kg, that of Li{sub 3}Cr(BO{sub 3})(PO{sub 4}) (one of the best designer intercalation materials) is 1700 Wh/kg, while already commercialized LiCoO{sub 2} allows for 568 Wh/kg. α-Li{sub 3}BN{sub 2} is also known as a good Li-ion conductor with experimentally observed 3 mS/cm ionic conductivity and 78 kJ/mol (≈0.8 eV) activation energy of conduction. The attractive features of α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3) are basedmore » on a crystal lattice of 1D conjugated polymers with –Li–N–B–N– repeating units. When some of the Li is deintercalated from α-Li{sub 3}BN{sub 2} the crystal becomes a metallic electron conductor, based on the underlying 1D conjugated π electron system. Thus, α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3) represents a new type of 1D conjugated polymers with significant potential for energy storage and other applications.« less

Authors:
 [1]
  1. Physics Department, Illinois Institute of Technology, Chicago, Illinois 60616 (United States)
Publication Date:
OSTI Identifier:
22420005
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 5; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACTIVATION ENERGY; CATHODES; CLATHRATES; CRYSTAL LATTICES; CRYSTALS; DENSITY FUNCTIONAL METHOD; ELECTRIC POTENTIAL; ELECTROCHEMICAL CELLS; ELECTRON TRANSFER; ELECTRONS; ENERGY DENSITY; ENERGY STORAGE; LITHIUM IONS; PHOSPHATES; POLYMERS

Citation Formats

Németh, Károly, E-mail: nemeth@agni.phys.iit.edu. Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3). United States: N. p., 2014. Web. doi:10.1063/1.4891868.
Németh, Károly, E-mail: nemeth@agni.phys.iit.edu. Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3). United States. doi:10.1063/1.4891868.
Németh, Károly, E-mail: nemeth@agni.phys.iit.edu. Thu . "Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3)". United States. doi:10.1063/1.4891868.
@article{osti_22420005,
title = {Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3)},
author = {Németh, Károly, E-mail: nemeth@agni.phys.iit.edu},
abstractNote = {Ultrahigh energy density batteries based on α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN{sub 2} + 2 Li{sup +} + 2 e{sup −} ⇌ Li{sub 3}BN{sub 2} electrochemical cell reaction leads to a voltage of 3.62 V (vs Li/Li{sup +}), theoretical energy densities of 3251 Wh/kg and 5927 Wh/l, with capacities of 899 mAh/g and 1638 mAh/cm{sup 3}, while the cell volume of α-Li{sub 3}BN{sub 2} shrinks only 2.8% per two-electron transfer on charge. These values are far superior to the best existing or theoretically designed intercalation or conversion-based positive electrode materials. For comparison, the theoretical energy density of a Li–O{sub 2}/peroxide battery is 3450 Wh/kg (including the weight of O{sub 2}), that of a Li–S battery is 2600 Wh/kg, that of Li{sub 3}Cr(BO{sub 3})(PO{sub 4}) (one of the best designer intercalation materials) is 1700 Wh/kg, while already commercialized LiCoO{sub 2} allows for 568 Wh/kg. α-Li{sub 3}BN{sub 2} is also known as a good Li-ion conductor with experimentally observed 3 mS/cm ionic conductivity and 78 kJ/mol (≈0.8 eV) activation energy of conduction. The attractive features of α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3) are based on a crystal lattice of 1D conjugated polymers with –Li–N–B–N– repeating units. When some of the Li is deintercalated from α-Li{sub 3}BN{sub 2} the crystal becomes a metallic electron conductor, based on the underlying 1D conjugated π electron system. Thus, α-Li{sub x}BN{sub 2} (1 ⩽ x ⩽ 3) represents a new type of 1D conjugated polymers with significant potential for energy storage and other applications.},
doi = {10.1063/1.4891868},
journal = {Journal of Chemical Physics},
number = 5,
volume = 141,
place = {United States},
year = {Thu Aug 07 00:00:00 EDT 2014},
month = {Thu Aug 07 00:00:00 EDT 2014}
}