Supporting Information

What Matters to the Adsorptive Desulfurization

Performance of Metal-Organic Frameworks?
Yu-xia Li, Wen-Juan Jiang, Peng Tan, Xiao-Qin Liu*, Dong-Yuan Zhang, and Lin-Bing Sun*
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and
Chemical Engineering, Nanjing Tech University, Nanjing 210009, China

Correspondence concerning this article should be addressed to X.-Q. Liu at liuxq@njtech.edu.cn and L.-B.
Sun at lbsun@njtech.edu.cn.

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Table S1. Vibrational mode assignments for the IR spectra of thiophene

Wavenumber (cm1)

Assignment

thiophene (cm1)

Assignment

3112

(CH)

1358

(r) (ring stretch)

3073

(CH)

1247

(CH) (in plane)

1588

(combination band)

1084

(CH) (in plane)

1549

(combination band)

1027

(CH) (in plane)

1504

(CC) (asymmetric)

832

(SC)

1409

(CC) (symmetric)

701

(SC)

S2

Intensity (a.u.)

MOF-5

HKUST-1
MIL-53(Fe)
MIL-53(Cr)

MIL-101(Cr)
10

20

30

40

50

2 (degrees)

Figure S1. Wide-angle XRD patterns of different MOFs used in the study.

S3

300

150
MOF-5

-1

Volume adsorbed (cm g , STP)

0
400
200
HKUST-1
0
40
20

MIL-53(Fe)

0
400
200

MIL-53(Cr)

0
800
400
MIL-101(Cr)
0
0.0

0.2
0.4
0.6
0.8
Relative pressure (p/p0)

1.0

Figure S2. N2 adsorption isotherms of different MOFs used in the study.

S4

4000

3000

2000

HKUST-1

Transmittance (a.u.)

Transmittance (a.u.)

MOF-5

4000

1000

3000

2000

1000
-1

-1

Wavelength (cm )

Wavelength (cm )

MIL-53(Cr)

Transmittance (a.u.)

Transmittance (a.u.)

MIL-53(Fe)

3000

2000

1000

4000

3000

-1

2000

Wavelenghth (cm )

Wavelength (cm )

MIL-101(Cr)

4000

1000
-1

Transmittance (a.u.)

4000

3000

2000

1000
-1

Wavelength (cm )

Figure S3. IR spectra of different MOFs used in the study.

S5

Amount adsorbed (mmolg-1)

1.5

1.0

0.5

0.0
0.0

0.2

0.4

0.6

0.8

1.0

Pressure (bar)

Figure S4. Adsorption isotherm of CO on the sample MIL-101(Cr).

S6

Transmission (a.u.)

701

4000

3000

2000

1000
-1

Wavelength (cm )

Figure S5. IR spectra of pure thiophene in different wavelength ranges.

S7

-1

Amount adsorbed (mmol g )

1.5

1.0

0.5

0.0

500

1000

1500

Equilibrium concentration (ppmw)

Figure S6. Adsorption isotherm of thiophene on the sample MIL-53(Cr).

S8

The complete author list of reference 2, 18, 37, 53, and 63:
(2) Van de Voorde, B.; Boulhout, M.; Vermoortele, F.; Horcajada, P.; Cunha, D.; Lee, J. S.;
Chang, J.-S.; Gibson, E.; Daturi, M.; Lavalley, J.-C.; Vimont, A.; Beurroies, I.; De Vos, D. E.
N/S-Heterocyclic Contaminant Removal from Fuels by the Mesoporous Metal-Organic
Framework MIL-100: the Role of the Metal Ion. J. Am. Chem. Soc. 2013, 135, 9849-9856.
(18) Furukawa, H.; Ko, N.; Go, Y. B.; Aratani, N.; Choi, S. B.; Choi, E.; Yazaydin, A. O.;
Snurr, R. Q.; O'Keeffe, M.; Kim, J.; Yaghi, O. M. Ultrahigh Porosity in Metal-Organic
Frameworks. Science 2010, 329, 424-428.
(37) Zlotea, C.; Phanon, D.; Mazaj, M.; Heurtaux, D.; Guillerm, V.; Serre, C.; Horcajada, P.;
Devic, T.; Magnier, E.; Cuevas, F.; Ferey, G.; Llewellyn, P. L.; Latroche, M. Effect of NH2
and CF3 Functionalization on the Hydrogen Sorption Properties of MOFs. Dalton Trans. 2011,
40, 4879-4881.
(53) Maes, M.; Trekels, M.; Boulhout, M.; Schouteden, S.; Vermoortele, F.; Alaerts, L.;
Heurtaux, D.; Seo, Y.-K.; Hwang, Y. K.; Chang, J.-S.; Beurroies, I.; Denoyel, R.; Temst, K.;
Vantomme, A.; Horcajada, P.; Serre, C.; De Vos, D. E. Selective Removal of N-Heterocyclic
Aromatic Contaminants from Fuels by Lewis Acidic Metal-Organic Frameworks. Angew.
Chem. Int. Ed. 2011, 50, 4210-4214.
(63) Alaerts, L.; Kirschhock, C. E. A.; Maes, M.; van der Veen, M. A.; Finsy, V.; Depla, A.;
Martens, J. A.; Baron, G. V.; Jacobs, P. A.; Denayer, J. E. M.; De Vos, D. E. Selective
Adsorption and Separation of Xylene Isomers and Ethylbenzene with the Microporous
Vanadium(IV) Terephthalate MIL-47. Angew. Chem. Int. Ed. 2007, 46, 4293-4297.

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