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Title: Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage

Abstract

Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide bandgap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as (fluorosulfonyl)oxy radicals (·OSO 2 F), as known since 1978 ( Bartlett et al in J Chem Soc Chem Commun 5:200, 1978), with electrical conductivity of 1.5 S/cm (Shen et al in J Solid State Chem 147:74, 1999) that greatly surpasses commercial cathode material Li x CoO 2 while retaining excellent ionic conductivity. Functionalized boron nitrides (FBN-s) have great potential for cathode applications in energy storage devices, for example, in solid-state batteries. While (fluorosulfonyl)oxy functionalization is unlikely to result in rechargeable cathodes, similarly to graphene fluoride (CF x ), some other FBN-s discussed here may do. In the present work, fluorene, oxygen and combined oxygen and boron trifluoride functionalizations are studied, on the basis of band structure calculations. Due to the open surfaces of FBN-s, fast ionic diffusion with Li, Na and Mg ions is possible, enabling batteries with voltages of 2.1–5.6 V, theoretical energy densities of 800–1200 Wh/kg and fast charge and discharge.

Authors:
 [1]
  1. Illinois Inst. of Technology, Chicago, IL (United States). Physics Dept.
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543486
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Theoretical Chemistry Accounts
Additional Journal Information:
Journal Volume: 137; Journal Issue: 11; Journal ID: ISSN 1432-881X
Publisher:
Springer
Country of Publication:
United States
Language:
English
Subject:
Chemistry

Citation Formats

Németh, Károly. Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage. United States: N. p., 2018. Web. doi:10.1007/s00214-018-2366-1.
Németh, Károly. Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage. United States. doi:10.1007/s00214-018-2366-1.
Németh, Károly. Thu . "Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage". United States. doi:10.1007/s00214-018-2366-1.
@article{osti_1543486,
title = {Simultaneous oxygen and boron trifluoride functionalization of hexagonal boron nitride: a designer cathode material for energy storage},
author = {Németh, Károly},
abstractNote = {Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide bandgap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as (fluorosulfonyl)oxy radicals (·OSO 2 F), as known since 1978 ( Bartlett et al in J Chem Soc Chem Commun 5:200, 1978), with electrical conductivity of 1.5 S/cm (Shen et al in J Solid State Chem 147:74, 1999) that greatly surpasses commercial cathode material Li x CoO 2 while retaining excellent ionic conductivity. Functionalized boron nitrides (FBN-s) have great potential for cathode applications in energy storage devices, for example, in solid-state batteries. While (fluorosulfonyl)oxy functionalization is unlikely to result in rechargeable cathodes, similarly to graphene fluoride (CF x ), some other FBN-s discussed here may do. In the present work, fluorene, oxygen and combined oxygen and boron trifluoride functionalizations are studied, on the basis of band structure calculations. Due to the open surfaces of FBN-s, fast ionic diffusion with Li, Na and Mg ions is possible, enabling batteries with voltages of 2.1–5.6 V, theoretical energy densities of 800–1200 Wh/kg and fast charge and discharge.},
doi = {10.1007/s00214-018-2366-1},
journal = {Theoretical Chemistry Accounts},
issn = {1432-881X},
number = 11,
volume = 137,
place = {United States},
year = {2018},
month = {11}
}

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