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1 Supporting Information Atomistic Investigations of the Effects of Si/Al Ratio and Al Distribution on the Adsorption Selectivity of n-alkanes in Brønsted-acid Zeolites Chi-Ta Yang 1, Amber Janda 2, Alexis T. Bell 2 *, and Li-Chiang Lin 1 * 1 William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, 151 W. Woodruff Ave., Columbus, OH 43210, USA 2 Department of Chemical and Biomolecular Engineering, University of California, Berkeley, Berkeley, CA 94720, USA Present address: Department of Chemical Engineering, Stanford University, Stanford, CA 94305, USA *To whom correspondence should be addressed: bell@cchem.berkeley.edu; lin.2645@osu.edu Contents: 1. Additional figures for section 3.1: Agreement between computational predictions and experimental measurements 2. Additional figures for section 3.2: Effects of Si/Al ratios on adsorption selectivity 3. Additional figures and tables for section 3.3: Variation in adsorption selectivity S1
2 1. Additional figures for section 3.1: Agreement between computational predictions and experimental measurements Propane n-butane n-pentane Parity line MFI TON FER MWW MOR KFI FAU (a) -20 (b) -60 <ΔH ads-h+ >, CBMC (kj mol -1 ) <ΔS 0 ads-h+ >, CBMC (J mol-1 K -1 ) <ΔH ads-h+ >, Experiment (kj mol -1 ) <ΔS 0 ads-h+ >, Experiment (J mol-1 K -1 ) Figure S1. Comparison of specific (a) adsorption enthalpy (R 2 =0.53) and (b) standard adsorption entropy (ΔS o ads-h+, corresponding to standard state conditions of 1 atm and a fractional coverage of Brønsted sites of 0.5), computed using CBMC simulations and a cutoff radius r c of 5.0 Å (R 2 =0.74), to experimental measurements for C3-C6 n-alkanes in Brønsted-acidic FAU(191), MOR(767), MFI(767), TON(479), FER(575), KFI(767), and MWW(287). The values given in parentheses indicate the Si/Al ratio for the material studied. Zeolites with a much lower Si/Al ratio were studied in experiments: FAU(2.7), MOR(10), MFI(35), TON(45), FER(30), KFI(4), and MWW(13). The R 2 value was calculated using the parity line as the fitted curve. S2
3 -60 Propane n-butane n-pentane Parity line MFI TON FER MWW MOR KFI FAU <ΔS 0 ads-h+>, CBMC (J mol -1 K -1 ) <ΔS 0 ads-h+>, Experiment (J mol -1 K -1 ) Figure S2. Comparison of the specific standard adsorption entropy (ΔS o ads-h+, corresponding to standard state conditions of 1 atm and a fractional coverage of Brønsted sites of 0.5), computed using CBMC simulations with a value of the cutoff radius r c of 5.0 Å (R 2 =0.49) for C3-C6 n-alkanes, to experimentally measured values for Brønsted-acid FAU(2.7), MOR(10), MFI(35), TON(45), FER(30), KFI(4), and MWW(13). The values given in parentheses indicate the corresponding Si/Al ratio for the material studied both computationally and experimentally. Error bars (based on 10 samples) are included for the CBMC-calculated values. The error bars represent the range of the adsorption properties predicted by CBMC simulations among 10 samples with randomly generated Al distributions (i.e., the highest and lowest values). The R 2 value was calculated using the parity line as the fitted curve. S3
4 Propane n-butane n-pentane Parity line MFI TON FER MWW MOR KFI FAU <ΔH ads-h+ >, CBMC (kj mol -1 ) <ΔH ads-h+ >, Experiment (kj mol -1 ) Figure S3. Comparison of the specific adsorption enthalpy, computed using CBMC simulations and a cutoff radius r c of 5.5 Å (R 2 =4) for C3-C6 n-alkanes, to experimentally measured values for Brønsted-acid FAU(2.7), MOR(10), MFI(35), TON(45), FER(30), KFI(4), and MWW(13). The values given in the parentheses indicate the corresponding Si/Al ratio for the material studied both computationally and experimentally. The error bars represent the range of the adsorption properties predicted by CBMC simulations among 10 samples with randomly generated Al distributions (i.e., the highest and lowest values). The R 2 value was calculated using the parity line as the fitted curve. S4
5 2. Additional figures for section 3.2: Effects of Si/Al ratios on adsorption selectivity Butane (j2/j1) Pentane (j2/j1) Hexane (j2/j1) Hexane (j3/j1) Hexane (j3/j2) (a) 1.05 MOR (333K) (b) 1.05 MOR (773K) (c) 0.95 FAU (333K) (d) 0.95 FAU (773K) Figure S4. Selectivity ratio for adsorption of a central vs. terminal bond for C4-C6 n-alkanes in Brønsted-acid MOR and FAU at (a),(c) 333 K and (b),(d) 773 K, respectively, as a function of Si/Al ratio (j1 indicates the terminal bond, and j2 and j3 indicate non-terminal bonds with larger values corresponding to bonds closer to the center of the n-alkane). S5
6 Butane (j2/j1) Pentane (j2/j1) Hexane (j2/j1) Hexane (j3/j1) Hexane (j3/j2) (a) 1.20 TON(333K) (b) 1.20 TON(773K) (c) MWW (333K) (d) MWW (773K) (e) KFI (333K) (f) KFI (773K) Figure S5. Selectivity ratio for adsorption of a central vs. terminal bond for C4-C6 n-alkanes in Brønsted-acid TON, MWW and KFI at (a),(c),(e) 333 K and (b),(d),(f) 773 K, respectively, as a function of Si/Al ratio (j1 indicates the terminal bond, and j2 and j3 indicate non-terminal bonds with larger values corresponding to bonds closer to the center of the n-alkane). S6
7 3. Additional figures and tables for section 3.3: Variation in adsorption selectivity Butane (j2/j1) Pentane (j2/j1) Hexane (j2/j1) Hexane (j3/j1) Hexane (j3/j2) (a) MOR (333K) (b) (c) KFI (333K) FAU (333K) Figure S6. Difference between the maximum and minimum values (defined as the variation ) of the selectivity ratio for adsorption of a central vs. terminal bond for C4-C6 n-alkanes in Brønstedacid (a) MOR, (b) FAU, and (c) KFI as a function of Si/Al ratio at 333 K for sets of 10 samples with randomly generated Al distributions (j1 indicates the terminal bond while j2 and j3 indicate nonterminal bonds with larger values corresponding to bonds closer to the center of the n-alkane). S7
8 Butane (j2/j1) Pentane (j2/j1) Hexane (j2/j1) Hexane (j3/j1) Hexane (j3/j2) (a) 0.70 MFI (773K) (b) 0.35 TON (773K) (c) FER (773K) (d) MWW (773K) Figure S7. Difference between the maximum and minimum values (defined as the variation ) of the selectivity ratio for adsorption of central vs. terminal bonds for C4-C6 n-alkanes in Brønstedacid (a) MFI, (b) TON, (c) FER, and (d) MWW as a function of Si/Al ratio at 773 K for sets of 10 samples with randomly generated Al distributions (j1 indicates the terminal bond while j2 and j3 indicate non-terminal bonds with larger values corresponding to bonds closer to the center of the n-alkane). S8
9 Butane (j2/j1) Pentane (j2/j1) Hexane (j2/j1) Hexane (j3/j1) Hexane (j3/j2) (a) 0.25 MOR (773K) (b) 0.10 FAU (773K) (c) 0.08 KFI (773K) Figure S8. Difference between the maximum and minimum values (defined as the variation ) of the selectivity ratio for adsorption of central vs. terminal bonds of C4-C6 n-alkanes in Brønstedacid (a) MOR, (b) FAU, and (c) KFI as a function of Si/Al ratio at 773 K for sets of 10 samples with randomly generated Al distributions (j1 indicates the terminal bond while j2 and j3 indicate nonterminal bonds with larger values corresponding to bonds closer to the center of the n-alkanes). S9
10 MFI TON FER MWW MOR KFI FAU (a) 1.3 n-pentane j2/j1(333k) (b) 1.0 n-pentane j2/j1(333k) (c) 1.2 n-butane j2/j1(333k) (d) 0.9 n-butane j2/j1(333k) Figure S9. Selectivity ratio for adsorption of a central vs. terminal bond for C4-C6 n-alkanes for 10 samples (having random distributions of Al) of each structure in Brønsted-acid MFI(35), TON(45), FER(30), MWW(13), MOR(10), KFI(4), and FAU(2.7) at 333 K. (a),(b) n-butane (j2/j1) and (c),(d) n-pentane (j2/j1) (j1 indicates the terminal bond while j2 and j3 indicate non-terminal bonds with larger values corresponding to bonds closer to the center of the n-alkane). S10
11 MFI TON FER MWW MOR KFI FAU (a) 1.4 j2/j1(333k) (b) 1.1 j2/j1(333k) (c) 1.5 j3/j1(333k) (d) 1.2 j3/j1(333k) (e) 1.15 j3/j2(333k) (f) 1.2 j3/j2(333k) Figure S10. Selectivity ratio for adsorption of a central vs. terminal bond of C4-C6 n-alkanes for 10 samples (having random distributions of Al) of each structure in Brønsted-acid MFI(35), TON(45), FER(30), MWW(13), MOR(10), KFI(4), and FAU(2.7) at 333 K. (a),(b) (j2/j1), (c),(d) (j3/j1), and (e),(f) (j3/j2) (j1 indicates the terminal bond while j2 and j3 indicate non-terminal bonds with larger values corresponding to bonds closer to the center of the n-alkane). S11
12 Table S1. Specific adsorption enthalpy (in kj mol -1 ) for central(j3) and terminal(j1) bonds of n- hexane at each of the 12 distinct T-sites in Brønsted-acid MFI at 333 K and 773 K. T-Sites (j1 at 333 K) (j3 at 333 K) (j1 at 773 K) (j3 at 773 K) T T T T T T T T T T T T S12
13 Table S2. Specific adsorption entropy (in J mol -1 K -1 ) for central(j3) and terminal(j1) bonds of n- hexane at each of the 12 distinct T-sites in Brønsted-acid MFI at 333 K and 773 K. T-Sites (j1 at 333 K) (j3 at 333 K) (j1 at 773 K) (j3 at 773 K) T T T T T T T T T T T T S13
14 Number of T1 Figure S11. Selectivity ratio for adsorption of via its centermost bond vs its terminal bond (j3/j1) vs. the number of Al atoms sited at T1 for 10 samples having randomly generated Al distributions of Brønsted-acid MFI having a Si/Al ratio of 35. S14
15 Figure S12. Selectivity ratio for adsorption of via its centermost bond vs. its terminal bond (j3/j1) for (a) each of 10 samples having randomly generated Al distributions in Brønstedacid MFI at a Si/Al ratio of 35 and for (b) each of the 12 distinct T-sites of Brønsted-acid MFI at 773 K. S15
16 Figure S13. Density maps, projected onto the x-y plane, of the (a,c) central (j3) and (b,d) terminal (j1) bonds of adsorbed in (a,b) sample 3 and (c,d) sample 8 taken from a set of 10 samples of Brønsted-acid MFI having randomly generated Al distributions and a Si/Al ratio of 35. Samples 8 and 3, respectively, exhibit the highest and lowest selectivity ratio for adsorption via a central vs. terminal bond (j3/j1) for among the 10 samples. Color code: green dots: Si atoms; red dots: Al atoms. The color bar indicates the probability of each bond being found within square bins of side length 0.07 Å, with warmer colors corresponding to more favorable positions for adsorption. A structural cluster in the local region enclosed by the circle can be seen in Figure S5-2. S16
17 Figure S14. The region indicated by the circle in Figure S5-1b (Color code: O atoms: red; Si atoms: blue; Al atoms: purple), which possesses four Al atoms in close proximity to one another. Figure S15. Density maps, projected onto the x-z plane, of the (a-c) terminal (j1) and (d-f) central (j3) bonds of adsorbed at (a,d) T1 and T10 sites located in close proximity, and (b,e) at isolated T1 and (c,f) T10 sites in Brønsted-acid MFI (Color code: green dots: Si atoms; red dots: Al atoms). The color bar reflects the probability of either the j1 or j3 bond being located at a given position, with warmer colors representing more favorable positions for adsorption. S17
18 Figure S16. Density maps, projected onto the y-z plane, of the (a-c) terminal (j1) and (d-f) central (j3) bonds of adsorbed at (a,d) T1 and T10 sites in close proximity, and (b,e) isolated T1 and (c,f) T10 sites in Brønsted-acid MFI (Color code: green dots: Si atoms; red dots: Al atoms). The color bar reflects the probability of either the j1 or j3 bond being located at a given position, with warmer colors representing more favorable positions for adsorption. S18
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