Balancing Mechanical Stability and Ultrahigh Porosity in Crystalline Framework Materials

Article abstract of DOI:10.1002/anie.201808240

A new mesoporous metal–organic framework (MOF; DUT-60) was conceptually designed in silico using Zn₄O⁶⁺ nodes, ditopic and tritopic linkers to explore the stability limits of framework architectures with ultrahigh porosity. The robus

Full text of DOI:10.1002/anie.201808240

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Accepted Article
Title: Balancing Mechanical Stability and Ultrahigh Porosity in
Crystalline Framework Materials
Authors: Ines Hönicke, Irena Senkovska, Volodymyr Bon, Igor Baburin,
Nadine Boenisch, Silvia Raschke, Jack D. Evans, and Stefan
Kaskel
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Angewandte Chemie International Edition
10.1002/anie.201808240
COMMUNICATION
Balancing Mechanical Stability and Ultrahigh Porosity in
Crystalline Framework Materials
[
a]
[a]
[a]
[b]
[a]
Ines M. Hönicke, Irena Senkovska,* Volodymyr Bon, Igor A. Baburin, Nadine Bönisch, Silvia
[a]
[a]
[a]
Raschke, Jack D. Evans , and Stefan Kaskel*
A
new mesoporous metal-organic framework (DUT-60) was
mechanical stability and robustness towards solvent removal to
achieve a highly accessible surface area, as it is required for
6+
4
conceptually designed in silico using Zn O -nodes, ditopic and
[
6]
tritopic linkers to explore the stability limits of framework
architectures with ultrahigh porosity. The robust ith-d topology of
DUT-60 provides an average bulk and shear modulus (4.97 GPa
and 0.50 GPa, respectively) for this ultra-porous framework, a key
prerequisite to suppress pore collapse during desolvation.
Subsequently, a cluster precursor approach, resulting in minimal
side product formation in the solvothermal synthesis, was
successfully used to produce DUT-60, a new crystalline framework
MOFs of the second generation. In particular hierarchical pore
[
7]
[2a]
architectures, such as MIL-101
or NU-110
, represent
effective routes to achieve highly robust framework materials.
Secondary cross-linking by “auxiliary” ligands is an alternative
concept to interconnect large pores with smaller ones avoiding
interpenetration. Cross-linking stabilizes highly porous structures
[
8]
and prevents structural collapse upon solvent removal.
Prototypical examples following this approach are the highly
3
-1
[9]
[10]
with the highest recorded accessible pore volume (5.02 cm g )
surpassing all known crystalline framework materials.
porous and robust MOF structures UMCM-1, UMCM-2,
[
11]
[12]
DUT-6 and MOF-210 with a general framework composition
Zn O(L)] (B) (B - tritopic linker; L - bridging ditopic linker).
[
4
3
4
In the following we report the in silico design and subsequent
synthesis of a new mesoporous, non-interpenetrated framework
with mechanical stability to support an exceptional gas
accessible porosity surpassing the world record holder, NU-110
reported by Farha et al. in 2012, in terms of specific surface area
Porosity plays
a key role in designing high performance
materials for energy storage, environmental engineering, and
catalysis applications. The porosity limits for porous materials
have been intensively studied from an experimental and
theoretical point of view. Metal-organic frameworks (MOFs) are
unprecedented in terms of accessible specific surface areas but
the limit of possible, theoretically predicted surface area and
pore volume is far from being reached experimentally.
[
1]
[
2]
[2a]
and pore volume.
The most successful rationale to approach the porosity limit is
ligand elongation in a robust topology. If the number of phenyl
rings in the organic ligand is increased, the role of the metal
complex (cluster) vertices becomes negligible and the surface
area of the porous material could approach that of poly(p-
2
-1 [3]
phenylene) estimated to be 10577 m g . However, this limit
may be rationalized for ligand distances accommodating
monolayers of adsorbed molecules, which is not typical for
porous MOFs. In contrast, ligand elongation in
a given
framework topology generates a priori wide pore channels
leading to more complex adsorption mechanisms and materials
with high pore volume. Ligand elongation is an essential element
of the prosperous isoreticular concept as successfully
demonstrated by pioneers in the field of MOFs for structures
[
4]
containing paddle wheel clusters and hexatopic ligands. NU-
10 is constructed using a large hexatopic ligand with a reported
1
2
-1
3 -
BET surface area of 7140 m g and pore volume of 4.40 cm g
1
[2a]
.
Another extraordinary example is the series of isoreticular
[
5]
IRMOF-74 compounds, with a pore size reaching 98 Å.
However, only few low density frameworks provide the
Figure. 1 Zn
highly porous DUT-60 framework: (a) An orange sphere of 36 Å in diameter is
placed in the largest mesopore. ZnO -tetrahedra, blue; O, red; C, gray
hydrogen atoms are omitted for clarity). The mesopore system of DUT-60 is
4 2 6
O(CO ) clusters, ditopic and tritopic organic ligands form the
[
a]
b]
Dr. I. M. Hönicke, Dr. I. Senkovska, Dr. V. Bon, N. Bönisch, S.
Raschke, Dr. J.D Evans, Prof. Dr. S. Kaskel
Chair of Inorganic Chemistry I
4
(
Technische Universität Dresden
illustrated by orange and blue polygons (b). Dimensions are given as atom
center to atom center distance.
Bergstr. 66, 01062, Dresden, Germany
E-mails: irena.senkovska@chemie.tu-dresden.de;
stefan.kaskel@chemie.tu-dresden.de
Dr. I. A. Baburin,
Chair of Theoretical Chemistry
Technische Universität Dresden
[
We initially simulated a 3,4-connected pto topology consisting of
6+
4
Zn O -clusters and an expanded tritopic ligand 1,3,5-tris(4'-
3
-
Bergstr. 66c, 01062, Dresden, Germany
carboxy[1,1'-biphenyl]-4-yl)benzene (bbc ). According to our
Zn O(L)] (bbc) in silico model structure, targeting the ith-d
[
4
3
4
Supporting information for this article is given via a link at the end of
the document.
topology isoreticular to DUT-6, the ideal distance between
carbon atoms of the terminal carboxylic groups for the
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Angewandte Chemie International Edition
10.1002/anie.201808240
COMMUNICATION
dicarboxylate ligand is 14.5 Å. Furthermore, this ligand should
be sterically demanding to direct the cross-linking carboxylates
in the trans-position of the octahedral node. An ideal fit was
starting reagent for the synthesis of DUT-60. However, the
formation of side products is quite sensitive with respect to the
ratio of the tricarboxylic and dicarboxylic ligand and basic zinc
acetate. The primary side products are an unknown phase 1,
DUT-47 and MOF-200 (for more details see section 2.2 ESI).
After laboriously adjusting the synthesis protocol for the delicate
achieved with 1,4-bis-p-carboxyphenylbuta-1,3-diene (H
to construct the ultra-porous structure DUT-60 displayed in Fig.
a.
Ab initio calculations of the second-order elastic tensors using
2
bcpbd)
[
12]
1
4 3 6 3 2
reaction of Zn O(CH COO) , H bbc and H bcpbd in DEF,
[
13]
density functional theory
revealed this structure provides
low density
Zn O(bbc)4/3(bcpbd) (DUT-60) was obtained as a fine white
4
relatively high mechanical robustness for
a
powder. The structure was refined based on powder X-ray
diffraction data (Fig. S3) using the initial starting model from ab
initio calculations. Being isoreticular to DUT-6, the structure of
framework, with a Hill average bulk modulus of 4.97 GPa and
shear modulus of 0.50 GPa (Tab. S1, S2). Notably, the
directional mechanical properties of DUT-60 are directly related
to the underlying topology, as illustrated in Fig. 2. Ligand
expansion reduces the average Young’s and shear moduli.
Especially the lowest directional shear modulus is reduced to
�
a cubic space group 푃ꢀ3푛. The
3-
DUT-60 crystallizes in
6
+
octahedral Zn
4
O
nodes are connected to four bbc and two
2
-
bcpbd linkers in trans-orientation forming a network with ith-d
topology.
0
.24 GPa for DUT-60 compared to 0.80 GPa for DUT-6 (Fig. 2).
The pore system of DUT-60 consists of large mesopores with
dimensions of 37 x 42 Å, surrounded by 8 smaller mesopores
(15 x 27 Å) as displayed in Fig. 1b, Fig. S6.
Although the ultra-porous framework has lower mechanical
moduli than the parent DUT-6, the anisotropy of elastic
properties are not significantly altered, in contrast to that
observed for routes to increase porosity by removing
[
14]
interpenetration.
The lowest directional shear modulus is
lower than that of representative porous frameworks such as
[
15]
ZIF-8 (0.94 GPa), and similar to MOFs which exhibit breathing
[
16]
(
0.35 GPa, MIL-53(Al))
frameworks (0.21 GPa, SOF-7).
material with the highest crystallographic porosity (94%) and
and supramolecular organic
[
17]
In contrast MOF-399, a
-
3
lowest density (0.126 g cm ) reported among MOFs so far, has
a Hill average bulk and shear modulus of only 2.07 GPa and
0.19 GPa, the lowest directional shear modulus of MOF-399
being 0.04 GPa, almost an order of magnitude lower than for
[
18]
DUT-60 (Tab. S3, S4).
The significantly reduced mechanical
rational and quantitative
Figure. 2 Directional Young’s (a) and shear modulus (b) for DUT-6 and DUT-
60 in the xy plane calculated by density functional theory simulations. Minimal
and maximal values for shear modulus are plotted in solid and dashed lines,
moduli of MOF-399 provide
a
explanation for the lack of experimentally proven porosity and
mark a lower boundary of mechanical robustness required for
desolvation under specific experimental conditions.
[
20]
respectively. Plotted using Elate. Representative views of DUT-6 and DUT-
60 in this plane are illustrated in Fig. S17.
These predicted mechanical properties indicate potential
framework robustness of DUT-60 for guest removal and
activation. More importantly, simulation of the geometric surface
area and nitrogen adsorption by grand canonical Monte Carlo
simulation predicts a colossal porosity of this material with a
3
The unit cell volume of DUT-60 (77579 Å ) is nearly three times
3
larger than that of the parent DUT-6 framework (27667 Å ). The
void fraction of DUT-60 calculated by PLATON is high, namely
90.3% resulting in a crystallographic density as low as 0.187 g
2
-1
-3
geometric surface area of 6280 m g and a nitrogen uptake of
cm , values approaching those of the low-density record
3
−1
[18]
3
250 cm g at saturation, which corresponds to a specific pore
material MOF-399.
3
-1
volume of 5.03 cm g .
However, while an accessible porosity was never reported for
MOF-399, DUT-60 is readily activated by solvent exchange with
dry acetone followed by supercritical CO drying resulting in
2
solvent-free, crystalline DUT-60 highly accessible for probe
molecules. As shown in Fig. 3, the nitrogen adsorption isotherm
All trials to directly synthesize the envisioned MOF with zinc
nitrate as a metal source using a solvothermal procedure and
N,N-diethylformamide (DEF) as solvent were unsuccessful.
Under these conditions,
resulting in a mixture of an interpenetrated MOF isoreticular to
MOF-5 (Zn O(bcpbd) , referred to as DUT-47, section 3.2.1 ESI)
and a network based on a different cluster, formed by the tritopic
a phase separation takes place
[
21]
at 77 K can be classified as type Ib
distinct steps at p/p = 0.17 and 0.25.
showing pronounced,
4
3
0
The slope of the isotherm is close to that of the predicted
isotherm calculated based on the predicted structural model.
The uptake in saturation coincides well with the expected value
[
19]
ligand (known as DUT-40).
Thus, the formation of different
clusters impedes the formation of the target structure.
To suppress the formation of these undesired clusters, a pre-
3
-1
and amounts to 3258 cm g (at p/p
0
= 0.95). This value is the
4 3 6
synthesized Zn O(CH COO) cluster was successfully used as a
highest uptake ever observed for porous crystalline materials.
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Angewandte Chemie International Edition
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COMMUNICATION
key strategy for the targeted exploration of clean energy
[
26]
applications.
Experimental Section
Synthesis of Zn
To a solution of Zn
of H bbc (20.2 mg, 0.030 mmol) and H
4
O(bcpbd) (bbc)4/3 (DUT-60)
OAc (15.0 mg, 0.024 mmol) in DEF (3 mL) a solution
bcpbd (9.0 mg, 0.030 mmol) in
4
6
3
2
DEF (7.5 mL) was added at 373 K under argon atmosphere. Thereby, a
fine white powder is formed. The mixture was stirred for 30 minutes and
slowly cooled down to room temperature. Yield: 96.4% based on
2
H bcpbd.
ꢁ
Selected structural data for DUT-60: cubic, Pmퟑn, a = 42.650(2) Å, V =
3
7
7579(6) Å , Z = 6; R
w
= 8.83 %, R
p
= 5.67 % (for more details see ESI).
CCDC-1833143 contains the supplementary crystallographic data for
DUT-60. These data are provided free of charge by the Cambridge
Crystallographic Data Centre.
Figure 3. Nitrogen physisorption isotherms at 77 K for DUT-60 (solid circles)
[
11]
and for DUT-6 (solid squares).
Predicted adsorption by grand canonical
Monte Carlo simulation is plotted as empty symbols.
The corresponding specific pore volume derived from the
3
-1
saturation uptake is 5.02 cm g and is also the highest ever Acknowledgements
reported for porous coordination polymers (Tab. 1). This value is
one order of magnitude larger than the specific pore volume of
zeolite A. The adsorption experiments were performed several
times to ensure the validity of the data (Fig. S11).
I.A.B. and J.D.E. thank ZIH, Dresden for providing computational
[
22]
resources. I.A.B. thanks the Graphene Flagship for financial
support (contract no. NECT-ICT-604391). J.D.E acknowledges
HPC platforms provided by a GENCI grant (A0030807069) and
the assistance of MSc. J. P. Dürholt. Single crystal diffraction
data were collected on BL14.2 at the BESSY II electron storage
Table 1. Summary of BET surface areas and specific pore volumes for highly
porous MOFs. Geometric surface areas calculated based on crystallographic
data are italicised.
[
27]
ring operated by the Helmholtz-Zentrum Berlin (HZB).
We
would particularly like to acknowledge the help and support of Dr.
M. S. Weiss during the experiment and HZB for travel grant.
2
-1
3
-1
MOF
BET area / m
4460 (4760)
6140 (5740)
6240 (5740)
6344 (5150)
6411 (5410)
7010 (6020)
7140 (6160)
7839 (6200)
g
pore volume / cm
g
Ref.
DUT-6
2.16
2.82
3.60
3.25
3.16
3.75
4.40
5.02
[11], [23]
[24]
NU-100
MOF-210
DUT-76
DUT-32
NU-109
NU-110
DUT-60
Keywords: Metal-organic frameworks • porous coordination
polymers • mesoporous materials • porosity limit • mechanical
properties
[23]
[23]
[1b]
[2a]
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COMMUNICATION
Entry for the Table of Contents
COMMUNICATION
In silico prediction renders DUT-60 as
Ines M. Hönicke, Irena Senkovska,*
Volodymyr Bon, Igor A. Baburin, Nadine
Bönisch, Silvia Raschke, Jack D. Evans,
and Stefan Kaskel*
a
new framework with sufficient
mechanical stability to enable
exceptional gas accessible porosity.
With an experimentally validated
2
-1
specific surface area of 7839 m g
and a specific pore volume of 5.02
Page No. – Page No.
3
-1
cm g DUT-60 has the highest ever
achieved porosity among all
crystalline porous frameworks.
Balancing Mechanical Stability and
Ultrahigh Porosity in Crystalline
Framework Materials
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