Oxocarbon-functionalized graphene as a lithium-ion battery cathode: a first-principles investigation

Physical Chemistry Chemical Physics : PCCP
Zicheng WangHuaizhe Xu

Abstract

In recent years, organic-based, especially carbonyl-based, Li-ion battery electrode materials have attracted great attention due to their low-cost, environmentally friendly nature and strong Li-ion bonding abilities. However, new research is required to further increase the electron mobility and cycling performance of organic materials. The performance of a high-carbonyl C6O6molecule-functionalized graphene electrode for Li-ion batteries is investigated using the density functional theory. The binding energy calculations indicate that the C6O6molecule is adsorbed on graphene via physisorption. C6O6@graphene maintains excellent electronic conductivity with 1 to 6 Li ions. By our statistical method, the reduced voltage of the C6O6@graphene cathode displays a voltage between 2.6 V and 1.5 V with 2 phases from 1 to 6 Li ions with energy density of approximately 155 mA h g-1. The results obtained reveal that C6O6@graphene is a promising electrode material for renewable Li-ion batteries.

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
Jun 15, 1992·Physical Review. B, Condensed Matter·J P Perdew, Y Wang
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Nov 11, 2005·Nature·K S NovoselovA A Firsov
Jul 28, 2006·The Journal of Physical Chemistry. B·Felipe ValenciaPier Luigi Silvestrelli
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Jan 24, 2007·Journal of Computational Chemistry·Edward SanvilleGraeme Henkelman
Mar 3, 2007·Nature Materials·A K Geim, K S Novoselov
Feb 8, 2008·Nature·M Armand, J-M Tarascon
Jan 13, 2009·Chemical Communications : Chem Comm·Zhiping SongYunhong Zhou
May 30, 2009·Journal of the American Chemical Society·Haiyan ChenPhilippe Poizot
Sep 24, 2010·Angewandte Chemie·Zhiping SongYunhong Zhou
Jan 9, 2013·Journal of the American Chemical Society·John B Goodenough, Kyu-Sung Park
Mar 3, 2015·Advanced Materials·Hua WangXiaodong Chen
Jul 4, 2015·Journal of Computational Chemistry·Weizhou WangYi-Bo Wang
Mar 13, 2012·Journal of Chemical Theory and Computation·A M Garay-TapiaVeronica Barone

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Citations

Apr 20, 2019·Frontiers in Chemistry·Jing-Fan XinYi-Hong Ding
May 14, 2021·Physical Chemistry Chemical Physics : PCCP·Rohit YadavMasamichi Yoshimura

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Software Mentioned

Vienna ab initio simulation package ( VASP )

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