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

Németh, Károly

doi:10.1007/s00214-018-2366-1

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

Journal Article · Thu Nov 01 00:00:00 EDT 2018 · Theoretical Chemistry Accounts

DOI:https://doi.org/10.1007/s00214-018-2366-1· OSTI ID:1543486

Németh, Károly ^[1]

Illinois Inst. of Technology, Chicago, IL (United States). Physics Dept.

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1543486

Journal Information:: Theoretical Chemistry Accounts, Vol. 137, Issue 11; ISSN 1432-881X

Publisher:: Springer

Country of Publication:: United States

Language:: English

References (47)

Building better batteries Armand, M.; Tarascon, J.-M. Nature, Vol. 451, Issue 7179, p. 652-657 https://doi.org/10.1038/451652a	journal	February 2008
Materials for electrochemical capacitors Simon, Patrice; Gogotsi, Yury Nature Materials, Vol. 7, Issue 11 https://doi.org/10.1038/nmat2297	journal	November 2008
The rise of graphene Geim, A. K.; Novoselov, K. S. Nature Materials, Vol. 6, Issue 3, p. 183-191 https://doi.org/10.1038/nmat1849	journal	March 2007
Nano boron nitride flatland Pakdel, Amir; Bando, Yoshio; Golberg, Dmitri Chem. Soc. Rev., Vol. 43, Issue 3 https://doi.org/10.1039/C3CS60260E	journal	January 2014
Functionalized hexagonal boron nitride nanomaterials: emerging properties and applications Weng, Qunhong; Wang, Xuebin; Wang, Xi Chemical Society Reviews, Vol. 45, Issue 14 https://doi.org/10.1039/C5CS00869G	journal	January 2016
Novel transition-metal-free cathode for high energy and power sodium rechargeable batteries Kim, Haegyeom; Park, Young-Uk; Park, Kyu-Young Nano Energy, Vol. 4 https://doi.org/10.1016/j.nanoen.2013.12.009	journal	March 2014
Self-Propagating Domino-like Reactions in Oxidized Graphite Kim, Franklin; Luo, Jiayan; Cruz-Silva, Rodolfo Advanced Functional Materials, Vol. 20, Issue 17 https://doi.org/10.1002/adfm.201000736	journal	July 2010
Energetic graphene oxide: Challenges and opportunities Krishnan, Deepti; Kim, Franklin; Luo, Jiayan Nano Today, Vol. 7, Issue 2 https://doi.org/10.1016/j.nantod.2012.02.003	journal	April 2012
Band gap engineering by functionalization of BN sheet Bhattacharya, A.; Bhattacharya, S.; Das, G. P. Physical Review B, Vol. 85, Issue 3 https://doi.org/10.1103/PhysRevB.85.035415	journal	January 2012
Excellent electrical conductivity of the exfoliated and fluorinated hexagonal boron nitride nanosheets Xue, Yafang; Liu, Qian; He, Guanjie Nanoscale Research Letters, Vol. 8, Issue 1 https://doi.org/10.1186/1556-276X-8-49	journal	January 2013
One-Step Exfoliation and Fluorination of Boron Nitride Nanosheets and a Study of Their Magnetic Properties Du, Miao; Li, Xianlei; Wang, Aizhu Angewandte Chemie, Vol. 126, Issue 14 https://doi.org/10.1002/ange.201308294	journal	March 2014
Novel salts of graphite and a boron nitride salt Bartlett, Neil; Biagioni, R. N.; McQuillan, B. W. Journal of the Chemical Society, Chemical Communications, Issue 5 https://doi.org/10.1039/c39780000200	journal	January 1978
Intercalation of Hexagonal Boron Nitride by Strong Oxidizers and Evidence for the Metallic Nature of the Products Shen, Ciping; Mayorga, Steven G.; Biagioni, Richard Journal of Solid State Chemistry, Vol. 147, Issue 1 https://doi.org/10.1006/jssc.1999.8176	journal	October 1999
Strong Oxidation Resistance of Atomically Thin Boron Nitride Nanosheets Li, Lu Hua; Cervenka, Jiri; Watanabe, Kenji ACS Nano, Vol. 8, Issue 2 https://doi.org/10.1021/nn500059s	journal	January 2014
Large Scale Thermal Exfoliation and Functionalization of Boron Nitride Cui, Zhenhua; Oyer, Andrew J.; Glover, A. Jaeton Small, Vol. 10, Issue 12 https://doi.org/10.1002/smll.201303236	journal	February 2014
Functionalization and Dispersion of Hexagonal Boron Nitride (h-BN) Nanosheets Treated with Inorganic Reagents Nazarov, Albert S.; Demin, Viktor N.; Grayfer, Ekaterina D. Chemistry - An Asian Journal, Vol. 7, Issue 3 https://doi.org/10.1002/asia.201100710	journal	January 2012
Oxygen Radical Functionalization of Boron Nitride Nanosheets Sainsbury, Toby; Satti, Amro; May, Peter Journal of the American Chemical Society, Vol. 134, Issue 45 https://doi.org/10.1021/ja3080665	journal	November 2012
Plasma-Assisted Interface Engineering of Boron Nitride Nanostructure Films Pakdel, Amir; Bando, Yoshio; Golberg, Dmitri ACS Nano, Vol. 8, Issue 10 https://doi.org/10.1021/nn5041729	journal	October 2014
Inversion of the Electrical and Optical Properties of Partially Oxidized Hexagonal Boron Nitride Nayak, Avinash P.; Dolocan, Andrei; Lee, Jongho Nano, Vol. 09, Issue 01 https://doi.org/10.1142/S1793292014500027	journal	January 2014
Amine-functionalized boron nitride nanotubes Ikuno, T.; Sainsbury, T.; Okawa, D. Solid State Communications, Vol. 142, Issue 11, p. 643-646 https://doi.org/10.1016/j.ssc.2007.04.010	journal	June 2007
Dibromocarbene Functionalization of Boron Nitride Nanosheets: Toward Band Gap Manipulation and Nanocomposite Applications Sainsbury, Toby; O’Neill, Arlene; Passarelli, Melissa K. Chemistry of Materials, Vol. 26, Issue 24 https://doi.org/10.1021/cm503475t	journal	December 2014
LDA approximation based analysis of the adsorption of O3 by boron nitride sheet Chigo Anota, E.; Hernández Cocoletzi, H.; Rubio Rosas, E. The European Physical Journal D, Vol. 63, Issue 2 https://doi.org/10.1140/epjd/e2011-10608-4	journal	May 2011
Scalable Exfoliation Process for Highly Soluble Boron Nitride Nanoplatelets by Hydroxide-Assisted Ball Milling Lee, Dongju; Lee, Bin; Park, Kwang Hyun Nano Letters, Vol. 15, Issue 2 https://doi.org/10.1021/nl504397h	journal	January 2015
Experimental and theoretical investigations of functionalized boron nitride as electrode materials for Li-ion batteries Zhang, Fan; Németh, Károly; Bareño, Javier RSC Advances, Vol. 6, Issue 33 https://doi.org/10.1039/C6RA03141B	journal	January 2016
High- and low-temperature phases of lithium boron nitride, Li3BN2: Preparation, phase relation, crystal structure, and ionic conductivity Yamane, Hisanori; Kikkawa, Shinichi; Koizumi, Mitsue Journal of Solid State Chemistry, Vol. 71, Issue 1 https://doi.org/10.1016/0022-4596(87)90135-6	journal	November 1987
High-Temperature Oxidation of Boron Nitride: I, Monolithic Boron Nitride Jacobson, Nathan; Farmer, Serene; Moore, Arthur Journal of the American Ceramic Society, Vol. 82, Issue 2 https://doi.org/10.1111/j.1551-2916.1999.tb20075.x	journal	February 1999
High-Temperature Oxidation of Boron Nitride: II, Boron Nitride Layers in Composites Jacobson, Nathan S.; Morscher, Gregory N.; Bryant, Darren R. Journal of the American Ceramic Society, Vol. 82, Issue 6 https://doi.org/10.1111/j.1151-2916.1999.tb01944.x	journal	June 1999
Functionalization of hexagonal boron nitride in large scale by a low-temperature oxidation route Jin, Han; Li, Yongfeng; Li, Xiaodan Materials Letters, Vol. 175 https://doi.org/10.1016/j.matlet.2016.04.008	journal	July 2016
Highly hydrophilic and insulating fluorinated reduced graphene oxide Samanta, Khokan; Some, Surajit; Kim, Youngmin Chemical Communications, Vol. 49, Issue 79 https://doi.org/10.1039/c3cc45376f	journal	January 2013
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Ultrahigh energy density Li-ion batteries based on cathodes of 1D metals with –Li–N–B–N– repeating units in α-Li _x BN ₂ (1 ⩽ x ⩽ 3) Németh, Károly The Journal of Chemical Physics, Vol. 141, Issue 5 https://doi.org/10.1063/1.4891868	journal	August 2014
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Rationale for mixing exact exchange with density functional approximations Perdew, John P.; Ernzerhof, Matthias; Burke, Kieron The Journal of Chemical Physics, Vol. 105, Issue 22, p. 9982-9985 https://doi.org/10.1063/1.472933	journal	December 1996
Toward reliable density functional methods without adjustable parameters: The PBE0 model Adamo, Carlo; Barone, Vincenzo The Journal of Chemical Physics, Vol. 110, Issue 13 https://doi.org/10.1063/1.478522	journal	April 1999
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Studies on the boron–nitrogen bond length of the classical donor–acceptor complex H ₃ N–BF ₃ Jonas, Volker; Frenking, Gernot J. Chem. Soc., Chem. Commun., Issue 12 https://doi.org/10.1039/C39940001489	journal	January 1994
Tuning of the Optical, Electronic, and Magnetic Properties of Boron Nitride Nanosheets with Oxygen Doping and Functionalization Weng, Qunhong; Kvashnin, Dmitry G.; Wang, Xi Advanced Materials, Vol. 29, Issue 28 https://doi.org/10.1002/adma.201700695	journal	May 2017
Electronic structure of CoO, Li-doped CoO, and ${LiCoO}_{2}$ van Elp, J.; Wieland, J. L.; Eskes, H. Physical Review B, Vol. 44, Issue 12 https://doi.org/10.1103/PhysRevB.44.6090	journal	September 1991
Modification in the electronic structure of cobalt bronze Li_xCoO₂ and the resulting electrochemical properties Molenda, J. Solid State Ionics, Vol. 36, Issue 1-2, p. 53-58 https://doi.org/10.1016/0167-2738(89)90058-1	journal	October 1989
A review of conduction phenomena in Li-ion batteries Park, Myounggu; Zhang, Xiangchun; Chung, Myoungdo Journal of Power Sources, Vol. 195, Issue 24 https://doi.org/10.1016/j.jpowsour.2010.06.060	journal	December 2010
Electronic Conductivity of LiCoO[sub 2] and Its Enhancement by Magnesium Doping Tukamoto, H. Journal of The Electrochemical Society, Vol. 144, Issue 9 https://doi.org/10.1149/1.1837976	journal	January 1997
A Solid-State, Rechargeable, Long Cycle Life Lithium–Air Battery Kumar, Binod; Kumar, Jitendra; Leese, Robert Journal of The Electrochemical Society, Vol. 157, Issue 1 https://doi.org/10.1149/1.3256129	journal	January 2010
Transition from “Supercapacitor” to “Battery” Behavior in Electrochemical Energy Storage Conway, B. E. Journal of The Electrochemical Society, Vol. 138, Issue 6, p. 1539-1548 https://doi.org/10.1149/1.2085829	journal	January 1991
Hybrid energy storage: the merging of battery and supercapacitor chemistries Dubal, D. P.; Ayyad, O.; Ruiz, V. Chemical Society Reviews, Vol. 44, Issue 7 https://doi.org/10.1039/C4CS00266K	journal	January 2015
Electrochemical Supercapacitors Conway, B. E. https://doi.org/10.1007/978-1-4757-3058-6	book	January 1999

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