A Modulated Hydrothermal (MHT) Approach for the Facile. Synthesis of UiO-66-Type MOFs
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1 Supplementary Informaton A Modulated Hydrothermal (MHT) Approach for the Facle Synthess of UO-66-Type MOFs Zhgang Hu, Yongwu Peng, Zx Kang, Yuhong Qan, and Dan Zhao * Department of Chemcal and Bomolecular Engneerng, Natonal Unversty of Sngapore, 4 Engneerng Drve 4, Sngapore Correspondence and requests for materals should be addressed to D.Z. (E-mal: chezhao@nus.edu.sg). S1
2 Calculatons of sosterc heat of adsorpton (Q st ) The CO 2 and N 2 adsorpton sotherms measured at 273 K and 298 K were frst ftted to a vral equaton (Equaton 1). The fttng parameters were then used to calculate the sosterc heat of adsorpton (Q st ) usng Equaton 2, m n 1 lnp= lnn+ an + bn T = = (1) m Qst = R an = where P s pressure (mmhg), N s adsorbed quantty (mmol g -1 ), T s temperature (K), R s gas constant (8.314 J K -1 mol -1 ), a and b are vral coeffcents, m and n represent the number of coeffcents requred to adequately descrbe the sotherms (heren, m = 5, n = 2). (2) Ideal Adsorpton Soluton Theory (IAST) Selectvty The CO 2 and N 2 adsorpton sotherms were frst ftted to a dual-ste Langmur-Freundlch (DSLF) model (Equaton 3), q b p q b p q= αa αb sat, A A sat, B B αa αb + bap + bbp where q s the amount of adsorbed gas (mmol g -1 ), p s the bulk gas phase pressure (bar), q sat s the saturaton amount (mmol g -1 ), b s the Langmur-Freundlch parameter (bar -α ), α s the Langmur-Freundlch exponent (dmensonless) for two adsorpton stes A and B ndcatng the presence of weak and strong adsorpton stes. IAST starts from the Raoults Law type of relatonshp between flud and adsorbed phase, P = Py = P x o (3) (4) P = = 1 n n x = 1 = 1P (5) where P s partal pressure of component (bar), P s total pressure (bar), y and x represent mole fractons of component n gas and adsorbed phase (dmensonless). P s equlbrum vapour pressure (bar). In IAST, P s defned by relatng to spreadng pressure π, q ( P) π S P = dp RT =Π P (Constant) (6) where π s spreadng pressure, S s specfc surface area of adsorbent (m 2 g -1 ), R s gas constant (8.314 J K -1 mol -1 ), T s temperature (K), q (P ) s the sngle component equlbrum obtaned from sotherm (mmol g -1 ). For a dual-ste Langmur-Freundlch (DSLF) model, we have an analytcal expresson for the ntegral, P q ( P) q q dp b P b P sat, A A sat, B (Constant) ln[1 ( ) ] ln[1 ( B A B ) ] P =Π = α α α + + A α + B (7) S2
3 The sotherm parameters wll be known from the prevous fttng. For a bnary component system the unknowns wll be П, P 1, and P 2 whch can be obtaned by smultaneously solvng Equatons 5 and 7. The adsorbed amount for each compound n a mxture s q = xq mx 1 q T x o q ( P ) n = T = 1 where q mx s the adsorbed amount of component (mmol g -1 ), q T s the total adsorbed amount (mmol g -1 ). The adsorpton selectvtes S ads were calculated usng Equaton 1. S ads q1 / q2 = p / p 1 2 In ths study, IAST calculatons were carred out assumng a CO 2 /N 2 bnary mxed gas wth a molar rato of 15:85 at 298 K and pressures up to 1 bar to mmc the composton and condton of flue gas. (8) (9) (1) S3
4 Fgure S1. PXRD patterns of UO-66-(COOH) 2 syntheszed under varous condtons. S4
5 Fgure S2. Energy dspersve X-ray spectrometer (EDS) of UO-66-(F) 4 : (a) mappng mage; (b) quanttatve analyss result. S5
6 Fgure S3. FE-SEM mages of UO-66-type MOFs: (a) UO-66 obtaned from solvothermal reactons; (b) UO-66; (c) UO-66-NH2; (d) UO-66-(OH)2; (e) UO-66-(COOH)2; (f) UO-66-(OCH2CH3)2; (g) UO-66-(F)4; (h) UO-66-(COOH)4 S6
7 Table S1. Summary of the recpe and yeld for MHT synthess of UO-66-type MOFs. Sample Lgand Modulator Water Modulator/Lgand Yeld AA (ml) (ml) rato (%) UO-66 Benzene-1,4-dcarboxylc acd (BDC) UO-66-NH 2 2-Amnoterephthalc acd (ATC) UO-66-(OH) 2 2,5-Dhydroxyterephthalc acd (DOBDC) UO-66-(COOH) 2 1,2,4,5-Benzenetetracarboxylc acd (BTEC) UO-66-(OCH 2 CH 3 ) 2 2,5-Dethyloxyterephthalc acd (DEOBDC) UO-66-(F) 4 2,3,5,6-Tetrafluoro-1,4-benzenedcarboxylc acd (TFBDC) UO-66-(COOH) 4 Benzene-1,2,3,4,5,6-hexacarboxylc acd (BHC) S7
8 Table S2. Q st of CO 2, N 2 at low coverage and IAST CO 2 /N 2 selectvty of UO-66-type MOFs. UO-66 famly MOFs UO-66 UO-66-NH 2 UO-66-(OH) 2 UO-66-(COOH) 2 UO-66-(OCH 2CH 3) 2 UO-66-(F) 4 UO-66-(COOH) 4 Q st of CO 2 a) Q st of N 2 a) IAST selectvty: CO 2 /N 2 b) a) kj mol -1, absolute value, b) CO 2 :N 2 = 15:85, 298 K 1 bar. S8
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