Abstract
The hydrogen adsorption of calcium-decorated epoxy-doped graphene has been studied by density functional theory calculations. Several models are set up and the optimized geometries are obtained. The interaction among epoxy functional groups, graphene and metal atoms is studied by analyzing the electronic and band structures of the relaxed models. Mulliken population and the partial density of states are calculated to probe the nature of hydrogen molecules adsorption on this system. Our results demonstrate that this kind of stable material can be used as a promising hydrogen storage material.
Keywords
References
1.
Liu
W.
,
Zhao
Y.H.
,
Li
Y.
,
Lavernia
E.J.
, and
Jiang
Q.
Physical Chemistry Chemical Physics , 11 (2009 ) 9233 –9240 .
2.
Puru
J.
Journal of Physical Chemistry Letters , 2 (2011 ) 206 –211 .
3.
Sculley
J.
,
Yuan
D.Q.
, and
Zhou
H.C.
Energy & Environmental Science , 4 (2011 ) 2721 –2735 .
4.
Liu
W.
,
Zhao
Y.H.
,
Nguyen
J.
,
Li
Y.
,
Jiang
Q
, and
Lavernia
E.J.
Carbon , 47 (2009 ) 3452 –3460 .
5.
Liu
W.
,
Zhao
Y.H.
,
Li
Y.
,
Jiang
Q
, and
Lavernia
E.J.
Journal of Physical Chemistry C , 113 (2009 ) 2028 –2033 .
6.
Tedsree
K.
,
Li
T.
, and
Jones
S.
Nature Nanotechnology , 6 (2011 ) 302 –307 .
7.
Nieto
M.A.
,
Romero
R.
, and
Romero
A.
Journal of Materials Chemistry , 21 (2011 ) 1664 –1672 .
8.
Jiang
H.L.
,
Akita
T.
, and
Ishida
T.
Journal of the American Chemical Society , 133 (2011 ) 1304 –1306 .
9.
Nielsen
T.K.
,
Besenbacher
F.
, and
Jensen
T.R.
Nanoscale , 3 (2011 ) 2086 –2098 .
10.
Novoselove
K.S.
Science , 306 (2004 ) 666 –669 .
11.
Jannik
CM
.,
Geim
A.K.
,
Katsnelson
M.I.
,
Novoselove
K.S.
,
Booth
T.J.
, and
Roth
S.
Nature , 446 (2007 ) 60 –63 .
12.
Huang
X.
,
Qi
X.Y.
, and
Boey
F.
Chemical Society Reviews , 41 (2012 ) 666 –686 .
13.
Nguyen
D.A.
,
Raghu
A.V.
, and
Choi
J.T.
Polymers & Polymer Composites , 18 (2010 ) 351 –358 .
14.
Bai
S.
, and
Shen
X.P.
RSC Advances , 2 (2012 ) 64 –98 .
15.
Elias
D.C.
Science , 323 (2009 ) 610 .
16.
Wu
M.H.
,
Gao
Y.
, and
Zhang
Z.Y.
Nanoscale , 4 (2012 ) 915 –920 .
17.
Ao
Z.M.
,
Hernandez-Nieves
A.D.
, and
Peeters
F.M.
Physical Chemistry Chemical Physics , 14 (2012 ) 1463 –1467 .
18.
Zhou
W.W.
,
Zhou
J.J.
,
Shen
J.Q.
,
Ouyang
C.Y.
, and
Shi
S.Q.
Journal of Physics and Chemistry of Solids , 73 (2012 ) 245 –251 .
19.
Han
S.S.
,
Jung
H.
, and
Jung
D.H.
Physical Review B , 85 (2012 ) 155408 .
20.
Adolfo
F.V.
Journal of Physical Chemistry C , 112 (2008 ) 3998 –4004 .
21.
Park
H.L.
,
Yi
S.C.
, and
Chung
Y.C.
International Journal of Hydrogen Energy , 35 (2010 ) 3583 –3587 .
22.
Zhou
M.
,
Lu
Y.H.
, and
Zhang
C.
Applied Physics Letters , 97 (2010 ) 103109 .
23.
Kubas
G.J.
ACC Chemical Research , 21 (1988 ) 120 .
24.
Zhao
Y.F.
,
Kim
Y.H.
,
Dillon
A.C.
,
Heben
M.J.
, and
Zhang
S.B.
Physical Review Letters , 94 (2005 ) 155504 .
25.
Sun
Q.
,
Wang
Q.
,
Jena
P.
, and
Kawazoe
Y.
Journal of American Chemical Society , 127 (2005 ) 14582 .
26.
Lee
H.
,
Ihm
J.
,
Cohen
M.L.
, and
Louie
S.G.
Nano Letters , 10 (2010 ) 793 –798 .
27.
Lee
H.
,
Ihm
J.
,
Cohen
M.L.
, and
Louie
S.G.
Physical Review B , 80 (2009 ) 115412 .
28.
Ataca
C.
,
Akturk
E.
, and
Ciraci
S.
Physical Review B , 79 (2009 ) 041406 .
29.
Elham
B.
,
Alireza
N.
, and
Peyman
S.
Carbon , 49 (2011 ) 1561 –1567 .
30.
Cazorla
C.
,
Shevlin
S.A.
, and
Guo
Z.X.
Physical Review B , 82 (2010 ) 155454
31.
Liu
W.
,
Savara
A.
Journal of Physical Chemistry Letters , 3 (2012 ) 582 –586 .
32.
Khantha
M.
Physical Review B , 70 (2004 ) 125422 .
33.
Okamoto
Y
, and
Miyamoto
Y.
Journal of Physical Chemistry B , 105 (2001 ) 3470 –3474 .
34.
Liu
L.Z.
,
Wang
L.
Carbon , 50 (2012 ) 1690 –1698 .
35.
Wang
L.
,
Lee
K.
ACS Nano , 3 (2009 ) 2995 –3000 .
36.
Zhao
Y.
,
Wu
X.J.
,
Yang
J.L.
, and
Zeng
X.C.
Physical Chemistry Chemical Physics , 14 (2012 ) 5545 –5550 .