S1

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.

S2

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

Wavenumber (cm‒1) Assignment thiophene (cm‒1) Assignment

3112 ν(CH) 1358 ν(r) (ring stretch)

3073 ν(CH) 1247 δ(CH) (in plane)

1588 (combination band) 1084 δ(CH) (in plane)

1549 (combination band) 1027 δ(CH) (in plane)

1504 ν(CC) (asymmetric) 832 ν(SC)

1409 ν(CC) (symmetric) 701 ν(SC)

S3

10 20 30 40 50

MIL-101(Cr)

MIL-53(Fe)

MIL-53(Cr)

MOF-5

Inte

nsi

ty (

a.u

.)

2 (degrees)

HKUST-1

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

S4

0.0 0.2 0.4 0.6 0.8 1.00

400

8000

200

4000

20

400

200

4000

150

300

MIL-101(Cr)

Relative pressure (p/p0)

MIL-53(Cr)

MIL-53(Fe)

Vo

lum

e ad

sorb

ed (

cm3g

-1, S

TP

)

HKUST-1

MOF-5

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

S5

4000 3000 2000 1000

Tra

nsm

itta

nce

(a.

u.)

Wavelength (cm-1)

MOF-5

4000 3000 2000 1000

Tra

nsm

itta

nce

(a.

u.)

Wavelength (cm-1)

HKUST-1

4000 3000 2000 1000

Tra

nsm

itta

nce

(a.

u.)

Wavelenghth (cm-1)

MIL-53(Fe)

4000 3000 2000 1000

Tra

nsm

itta

nce

(a.

u.)

Wavelength (cm-1)

MIL-53(Cr)

4000 3000 2000 1000

Tra

nsm

itta

nce

(a.

u.)

Wavelength (cm-1)

MIL-101(Cr)

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

S6

0.0 0.2 0.4 0.6 0.8 1.00.0

0.5

1.0

1.5

Am

ou

nt a

dso

rbed

(m

mo

lg-1)

Pressure (bar)

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

S7

4000 3000 2000 1000

Tra

nsm

issi

on

(a.

u.)

Wavelength (cm-1)

701

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

S8

0 500 1000 15000.0

0.5

1.0

1.5

Am

ou

nt

adso

rbed

(m

mo

l g-1)

Equilibrium concentration (ppmw)

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

S9

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.