Chemistry Reference
In-Depth Information
Table 4.1
(continued)
Material
S
BET
(m
2
/g)
V
(cm
3
/g)
P
(bar)
T
(K)
wt%
References
POP-4
1,033
0.73
60
77
2.35
60
87
1.75
1,172
1
77
1.9
[
35
]
BILP-1
BILP-2
708
0.49
1
77
1.3
1,306
1
77
2.1
BILP-3
1,135
0.65
1
77
2.3
BILP-4
BILP-5
599
0.36
1
77
1.4
1,261
1
77
2.2
BILP-6
1,122
0.74
1
77
1.8
BILP-7
HCPs
Davankov resins
1,466
1
77
1.28
[
36
]
10
77
2.75
15
77
3.04
2,090
1.2
77
1.55
[
36
]
pDCX
1,370
1.13
77
1.69
[
37
]
1,904
1.13
77
1.61
[
37
]
BCMBP/DCX
Precursor polyanilines
632
0.94
1.2
77
0.96
[
38
]
3.0
77
2.2
[
38
]
480
0.55
1.2
77
0.82
[
38
]
54
0.13
1.2
77
0.38
[
39
]
316
0.25
1.2
77
0.85
[
39
]
249
0.13
1.2
77
0.97
[
39
]
Aniline
4.2.2 Simulating the H
2
Uptake
By employing grand canonical Monte Carlo (GCMC) simulations, Goddard
reported the H
2
uptake for COF-102, COF-103, and COF-202 at 298 K. In addi-
tion, they also proposed a new strategy to obtain COFs with higher interaction
with H
2
, which is metalating the COF with alkali metals [
40
]. Excitingly, the
resulting materials show exceptionally high H
2
uptakes at 298 K, with value of
COF-102-Li (5.16 wt%), COF-103-Li (4.75 wt%), COF-102-Na (4.75 wt%),
and COF-103-Na (4.72 wt%), which all exceed the DOE target. Other strategies
to increase the interaction of COFs with molecular hydrogen have been proposed
recently [
41
]. The new COF-301-PdCl
2
is predicted to reach 60 g total H
2
/L at
100 bar (Fig.
4.2
), which is 1.5 times of the DOE 2015 target of 40 g/L and close
to the ultimate (2050) target of 70 g/L [
42
].
Recently, Cao et al. theoretically predicted two new tetrahedral node diamon-
dyne frameworks by replacing the carbon nodes of diamondyne and diamond with
the acetylenic linkage-formed tetrahedron node, marked as TND-1 and TND-2
(Fig.
4.3
) [
43
]. The specific surface area of TND-1 and TND-2 is 6,250 and
