Although graphene has excellent electrical and mechanical properties, the giant delocalized π-electron system makes it chemically inert. Here, we propose an idea to design two-dimensional (2D) carbon allotropes via incorporating multiple rings in sp2-hybridized carbon networks, which can break the π-bonding network and enhance the surface reactivity. By assembling molecule of cyclobut(a)acenaphthylene, we predict a monolayer 2D carbon material, named as R12-graphene, which is composed of quadrilateral, pentagonal, hexagonal, and dodecagonal carbon rings. It shows great stability in energetic, dynamic, thermodynamic, and mechanical aspects. It exhibits high-performance as an anode material for potassium-ion batteries (PIBs), including an intrinsic metallic behavior, a high theoretical capacity (632 mA h g−1), a low K diffusion barrier (0.33 eV), and a low average open-circuit voltage (0.5 V). The presence of electrolytes can provide better K ion adsorption and diffusion capability compared to that in vacuum. Furthermore, R12-graphene has excellent wettability toward some commonly used electrolytes, which is beneficial for improving the charge/discharge rate for PIBs.
REFERENCES
1.
A. G.
Olabi
and
M. A.
Abdelkareem
, Renewable Sust. Energy Rev.
158
, 112111
(2022
).2.
S.
Luo
,
Z.
Zeng
,
H.
Wang
,
W.
Xiong
,
B.
Song
,
C.
Zhou
,
A.
Duan
,
X.
Tan
,
Q.
He
,
G.
Zeng
,
Z.
Liu
, and
R.
Xiao
, Prog. Polym. Sci.
115
, 101374
(2021
).3.
K.
Liu
,
Y.
Liu
,
D.
Lin
,
A.
Pei
, and
Y.
Cui
, Sci. Adv.
4
, eaas9820
(2018
).4.
P. K.
Nayak
,
L.
Yang
,
W.
Brehm
, and
P.
Adelhelm
, Angew. Chem., Int. Ed.
57
, 102
(2018
).5.
Y. S.
Xu
,
S. Y.
Duan
,
Y. G.
Sun
,
D. S.
Bin
,
X. S.
Tao
,
D.
Zhang
,
Y.
Liu
,
A. M.
Cao
, and
L. J.
Wan
, J. Mater. Chem. A
7
, 4334
(2019
).6.
D.
Yang
,
C.
Liu
,
X.
Rui
, and
Q.
Yan
, Nanoscale
11
, 15402
(2019
).7.
T.
Hosaka
,
K.
Kubota
,
A. S.
Hameed
, and
S.
Komaba
, Chem. Rev.
120
, 6358
(2020
).8.
W.
Luo
,
J.
Wan
,
B.
Ozdemir
,
W.
Bao
,
Y.
Chen
,
J.
Dai
,
H.
Lin
,
Y.
Xu
,
F.
Gu
,
V.
Barone
, and
L.
Hu
, Nano Lett.
15
, 7671
(2015
).9.
Z.
Jian
,
W.
Luo
, and
X.
Ji
, J. Am. Chem. Soc.
137
, 11566
(2015
).10.
X.
Li
and
S.
Li
, J. Mater. Chem. C
7
, 1630
(2019
).11.
A.
Bandyopadhyay
and
D. A.
Jana
, Rep. Prog. Phys.
83
, 056501
(2020
).12.
13.
C.
Kou
,
Y.
Tian
,
M.
Zhang
,
E.
Zurek
,
X.
Qu
,
X.
Wang
,
K.
Yin
,
Y.
Yan
,
L.
Gao
,
M.
Lu
, and
W.
Yang
, 2D Mater.
7
, 025047
(2020
).14.
P.
Gao
,
Y.
Zhang
,
X.
Chen
,
Z.
Wu
,
Q.
Zhang
, and
S.
Zhang
, Nanoscale
10
, 17942
(2018
).15.
U.
Younis
,
I.
Muhammad
,
Y.
Kawazoe
, and
Q.
Sun
, Appl. Surf. Sci.
521
, 146456
(2020
).16.
S.
Wang
,
B.
Yang
,
H.
Chen
, and
E.
Ruckenstein
, J. Mater. Chem. A
6
, 6815
(2018
).17.
X.
Li
,
Q.
Wang
, and
P.
Jena
, J. Phys. Chem. Lett.
8
, 3234
(2017
).18.
S.
Yu
,
Y. C.
Rao
,
S. F.
Li
, and
X. M.
Duan
, Appl. Phys. Lett.
112
, 053903
(2018
).19.
H.
Shang
,
Z.
Zuo
,
L.
Li
,
F.
Wang
,
H.
Liu
,
Y.
Li
, and
Y.
Li
, Angew. Chem., Int. Ed.
57
, 774
(2018
).20.
R.
Rajagopalan
,
Y.
Tang
,
X.
Ji
,
C.
Jia
, and
H.
Wang
, Adv. Funct. Mater.
30
, 1909486
(2020
).21.
Y.
Chang
,
L. C.
Xu
,
Z.
Yang
, and
X.
Li
, Appl. Surf. Sci.
526
, 146638
(2020
).22.
U.
Younis
,
I.
Muhammad
,
F.
Qayyum
,
W.
Wu
, and
Q.
Sun
, Mater. Today Energy
20
, 100664
(2021
).23.
W. Y.
Wang
,
J.
Meng
,
Y. J.
Hu
,
J. J.
Wang
,
Q. X.
Li
, and
J. L.
Yang
, J. Mater. Chem. A
10
, 9848
(2022
).24.
Z.
Li
,
P.
Wu
,
C.
Wang
,
X.
Fan
,
W.
Zhang
,
X.
Zhai
,
C.
Zeng
,
Z.
Li
,
J.
Yang
, and
J.
Hou
, ACS Nano
5
, 3385
(2011
).25.
J.
Cai
,
P.
Ruffieux
,
R.
Jaafar
,
M.
Bieri
,
T.
Braun
,
S.
Blankenburg
,
M.
Mouth
,
A. P.
Seitsonen
,
M.
Saleh
,
X.
Feng
,
K.
Müllen
, and
R.
Fasel
, Nature
466
, 470
(2010
).26.
Y. J.
Tian
,
Z.
Hu
,
Y.
Yang
,
X. Z.
Wang
,
X.
Chen
,
H.
Xu
,
Q.
Wu
,
W. J.
Ji
, and
Y.
Chen
, J. Am. Chem. Soc.
126
, 1180
(2004
).27.
M. Z.
Liu
,
M. X.
Liu
,
L. M.
She
,
Z. Q.
Zha
,
J. L.
Pan
,
S. C.
Li
,
Y. Y.
He
,
Z. Y.
Cai
,
J. B.
Wang
,
Y.
Zheng
,
X. H.
Qiu
, and
D. Y.
Zhong
, Nat. Commun.
8
, 14924
(2017
).28.
Y.
Wang
,
F.
Li
,
Y.
Li
, and
Z.
Chen
, Nat. Commun.
7
, 11488
(2016
).29.
X. J.
Wu
,
Y.
Pei
, and
X. C.
Zeng
, Nano Lett.
9
, 1577
(2009
).30.
Y.
Li
,
Y.
Liao
,
P. V. R.
Schleyer
, and
Z.
Chen
, Nanoscale
6
, 10784
(2014
).31.
J.
Dai
,
X.
Wu
,
J.
Yang
, and
X. C.
Zeng
, J. Phys. Chem. Lett.
5
, 2058
(2014
).32.
M. D.
Segall
,
P. J. D.
Lindan
,
M. J.
Probert
,
C. J.
Pickard
,
P. J.
Hasnip
,
S. J.
Clark
, and
M. C.
Payne
, J. Phys.
14
, 2717
(2002
).33.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).34.
D. R.
Hamann
,
M.
Schlüter
, and
C.
Chiang
, Phys. Rev. Lett.
43
, 1494
(1979
).35.
S.
Grimme
,
J.
Antony
,
S.
Ehrlich
, and
H.
Krieg
, J. Chem. Phys.
132
, 154104
(2010
).36.
J.
Heyd
,
G. E.
Scuseria
, and
M.
Ernzerhof
, J. Chem. Phys.
118
, 8207
(2003
).37.
A.
Togo
and
I.
Tanaka
, Scr. Mater.
108
, 1
(2015
).38.
G. J.
Martyna
,
M. L.
Klein
, and
M.
Tuckerman
, J. Chem. Phys.
97
, 2635
(1992
).39.
G.
Henkelman
,
B. P.
Uberuaga
, and
H.
Jónsson
, J. Chem. Phys.
113
, 9901
(2000
).40.
E.
Zaminpayma
,
M. E.
Razavi
, and
P.
Nayebi
, Appl. Surf. Sci.
414
, 101
(2017
).41.
A. R.
Puigdollers
,
G.
Alonso
, and
P.
Gamallo
, Carbon
96
, 879
(2016
).42.
A. N.
Enyashin
and
A. L.
Ivanovskii
, Phys. Status Solidi B
248
, 1879
(2011
).43.
Z.
Wang
,
X. F.
Zhou
,
X.
Zhang
,
Q.
Zhu
,
H.
Dong
,
M.
Zhao
, and
A. R.
Oganov
, Nano Lett.
15
, 6182
(2015
).44.
J.
Rong
,
H.
Dong
,
J.
Feng
,
X.
Wang
,
Y.
Zhang
,
X.
Yu
, and
Z.
Zhan
, Carbon
135
, 21
(2018
).45.
Y.
Liu
,
G.
Wang
,
Q.
Huang
,
L.
Guo
, and
X.
Chen
, Phys. Rev. Lett.
108
, 225505
(2012
).46.
W.
Zhang
,
C.
Chai
,
Q.
Fan
,
Y.
Song
, and
Y.
Yang
, Materials
13
, 1926
(2020
).47.
F.
Mouhat
and
F. X.
Coudert
, Phys. Rev. B
90
, 224104
(2014
).48.
Z. L.
Lv
,
Q.
Lu
,
D. H.
Huang
, and
F. T.
Liu
, Diam. Relat. Mater.
114
, 108315
(2021
).49.
J.
Deb
,
D.
Paul
, and
U.
Sarkar
, J. Mater. Chem. C
8
, 16143
(2020
).50.
X.
Wang
,
Z.
Feng
,
J.
Rong
,
Y.
Zhang
,
Y.
Zhong
,
J.
Feng
,
X.
Yu
, and
Z.
Zhan
, Carbon
142
, 438
(2019
).51.
S.
Zhang
,
Q.
Wang
,
Y.
Kawazoe
, and
P.
Jena
, J. Am. Chem. Soc.
135
, 18216
(2013
).52.
F.
Ersan
,
H.
Ozaydin
,
G.
Gökoğlu
, and
A.
Ethem
, Appl. Surf. Sci.
425
, 301
(2017
).53.
A.
Klamt
,
V.
Jonas
,
T.
Bürger
, and
J. C. W.
Lohrenz
, J. Phys. Chem. A
102
, 5074
(1998
).54.
X.
Wang
,
Y.
Cai
,
S.
Wu
, and
B.
Li
, Appl. Surf. Sci.
525
, 146501
(2020
).55.
K.
Hayamizu
, J. Chem. Eng. Data
57
, 2012
(2012
).56.
H. V. T.
Nguyen
,
J.
Kim
, and
K. K.
Lee
, J. Mater. Chem. A
9
, 20725
(2021
).57.
P.
Ping
,
Q. S.
Wang
,
J. H.
Sun
,
X. Y.
Feng
, and
C. H.
Chen
, J. Power Sources
196
, 776
(2011
).58.
R.
Bahadur
and
R. B. J.
McClurg
, J. Chem. Phys.
121
, 12499
(2004
).59.
C.
Eames
and
M. S.
Islam
, J. Am. Chem. Soc.
136
, 16270
(2014
).60.
A.
Ghani
,
S.
Ahmed
,
A.
Murtaza
,
I.
Muhammad
,
W.
ur Rehman
,
C.
Zhou
,
W. L.
Zuo
, and
S.
Yang
, Phys. Chem. Chem. Phys.
25
, 4980
(2023
).61.
D.
Er
,
J.
Li
,
M.
Naguib
,
Y.
Gogotsi
, and
V. B.
Shenoy
, ACS Appl. Mater. Interfaces
6
, 11173
(2014
).62.
N.
Yadav
,
B.
Chakraborty
, and
T. J.
Dhilip Kumar
, Phys. Chem. Chem. Phys.
23
, 11755
(2021
).63.
K.
Fan
,
Y.
Ying
,
X.
Li
,
X.
Luo
, and
H.
Huang
, J. Phys. Chem. C
123
, 18207
(2019
).64.
J.
Rehman
,
X.
Fan
,
A.
Laref
, and
W. T.
Zheng
, ChemElectroChem
7
, 3832
(2020
).65.
K.
Rajput
,
V.
Kumar
,
S.
Thomas
,
M. A.
Zaeem
, and
D. R.
Roy
, 2D Mater.
8
, 035015
(2021
).66.
Y.
Wang
and
Y.
Li
, J. Mater. Chem. A
8
, 4274
(2020
).67.
Y. X.
Yu
, Appl. Surf. Sci.
546
, 149062
(2021
).68.
D. H.
Jeon
, Energy Storage Mater.
18
, 139
(2019
).69.
T.
Huhtamäki
,
X.
Tian
,
J. T.
Korhonen
, and
R. H. A.
Ras
, Nat. Protoc.
13
, 1521
(2018
).70.
S.
Lei
,
X.
Chen
,
B.
Xiao
,
W.
Zhang
, and
J.
Liu
, ACS Appl. Mater. Interfaces
11
, 28830
(2019
).71.
J.
Zhang
,
K.
Jia
,
Y.
Huang
,
X.
Liu
,
Q.
Xu
,
W.
Wang
,
R.
Zhang
,
B.
Liu
,
L.
Zheng
,
H.
Chen
,
P.
Gao
,
S.
Meng
,
L.
Lin
,
H.
Peng
, and
Z.
Liu
, Adv. Mater.
34
, 2103620
(2022
).72.
P. J.
Kim
and
V. G.
Pol
, Adv. Energy Mater.
8
, 1802665
(2018
).73.
B.
Moeremans
,
H. W.
Cheng
,
Q.
Hu
,
H. F.
Garces
,
N. P.
Padture
,
F. U.
Renner
, and
M.
Valtiner
, Nat. Commun.
7
, 12693
(2016
).74.
J. B.
Goodenough
, Acc. Chem. Res.
46
, 1053
(2013
).© 2023 Author(s). Published under an exclusive license by AIP Publishing.
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