Supporting Information. Ilknur Erucar b and Seda Keskin a*

Transcription

1 Supporting Information A database for CO Separation Performances of MOFs based on Computational Materials Screening Cigdem Altintas a, Gokay Avci a, Hilal Daglar a, Ayda Nemati Vesali Azar a, Sadiye Velioglu a, Ilknur Erucar b and Seda Keskin a* a Department of Chemical and Biological Engineering, Koc University, Rumelifeneri Yolu, Sariyer, 34450, Istanbul, Turkey b Department of Natural and Mathematical Sciences, Faculty of Engineering, Ozyegin University, Cekmekoy, 34794, Istanbul, Turkey *skeskin@ku.edu.tr S-1

2 Table S1. Potentials used for gas molecules in molecular simulations. Gas molecule Atom ε (K) σ (Å) q(e) C CO O N N center-of-mass none none 0.8 CH 4 single sphere S-

3 Table S(a). Experimental single-component CO uptake data of MOFs used in Figure (a). MOF P (bar) T (K) Reference Bio-MOF BUT BUT CAU CPF CPM-00-V/Mg Cu(bcppm) CuBTC CuBTC IRMOF IRMOF LIFM MAF MIL MIL MIL-91(Al) MOF MOF MOF MOF NJU-Bai NTU PCN PCN PCN PCN SIFSIX--Cu SIFSIX--Cu-i SIFSIX-3-Cu SIFSIX-3-Ni 1 98 SNU-100-Ni UTSA UTSA ZIF ZIF ZIF ZIF Zn3(pbdc) Zn3(pbdc).Hpyr Zn-MOF Hpyr =1H-pyrazole S-3

4 Table S(b). Experimental adsorption selectivity data of MOFs used in Figure (b). MOF P (bar) T (K) Mixture Method Reference IRMOF-1** CO /CH 4 Mixture 30 Ni-MOF CO /CH 4 Mixture 31 UiO CO /CH 4 Mixture 3 MOF CO /CH 4 Mixture 33 IRMOF-1* 1 98 CO /CH 4 Single-IAST 34 CuBTC 1 98 CO /CH 4 Single-IAST 34 ZIF CO /CH 4 Single-IAST 35 MIL CO /CH 4 Single-IAST MIL CO /CH 4 Single-IAST 36 ZIF CO /CH 4 Single-IAST 37 ZIF CO /N Single-IAST 34 CuBTC *** 1 98 CO /N Single-IAST 38 ZIF-68 *** CO /N Single-IAST 39 MIL CO /N Single-IAST 30 MIL-100 *** CO /N Single-IAST 30 UiO-66(NH ) 1 98 CO /N Single-IAST 40 UiO CO /N Single-IAST 40 MOF-508b CO /N Single-IAST 30 ZIF CO /N Infinite Dilution ZIF CO /N Infinite Dilution ZIF CO /N Infinite Dilution UiO CO /N Infinite Dilution *CO /CH 4 selectivity data calculated at 98 K. **CO /CH 4 selectivity data calculated at 303 K. All selectivity data belong to equimolar mixtures exception in *** where the composition is CO /N :15/85. S-4

5 Table S3. Ref codes, common names and literature references for the top performing MOFs. Ref code (Common name) Reference Ref code (Common name) Reference Ref code (Common name) Reference AFEHUO 41 AFEJOK 41 AQEKUD 4 CIFCEB 43 CUSDIE 44 DATKIU 45 EZIZIW 46 GUKYUI 47 HISJIE 48 LICCOQ 49 LUVLUJ 50 MIDXON 51 NIDBOS 5 OJONOQ 53 RAVNAE 54 RIGVOU 55 SUFSUH01 56 VUNYAF 57 WONZIJ 58 YEMMAF 59 YIZWUZ 60 EGELUY 61 KOSLUB 6 SUTBIT 63 (Ni-MOF 74) (Ni(bpb)) FIRMUQ 64 QOVDAH 65 SABVUN 66 (TKL-107) (Ni-STA-1) (MIL-53ht(Al)) S-5

6 Table S4. Comparison of adsorbent selection metrics computed using Qeq and DDEC. MOFs FIQCEN HOGLEV01 LUYHAP QEDZEG SABVUN SUTBIT TEWFUY01 XAWVUN XEBHOC Charge Method N CO (mol/kg) R% S CO CH 4 (0.1bar) CO /CH 4 :50/50 S CO CH 4 (1bar) APS N CO (0.1bar) N CO (1bar) QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC CO /N :15/85 FIQCEN HOGLEV01 LUYHAP QEDZEG SABVUN SUTBIT TEWFUY01 XAWVUN XEBHOC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC QEq DDEC S-6

7 Table S5. Comparison of CO selectivities computed for binary CO /N mixture and ternary CO /N /H O mixtures. CO /N /H O mixture was simulated considering partial pressures of CO, N and H O as 967, 87048, and 380 Pa, respectively. TIP4P 67 water model was used in simulations. MOF N CO (mol/kg) Binary N N (mol/kg) Binary S ads,co /N Binary N CO (mol/kg) Ternary N N (mol/kg) Ternary S ads,co /N Ternary DATKIU HISJIE LICCOQ RAVNAE OJONOQ S-7

8 Figure S1. Effects of structural properties on the APSs of MOFs for (a)co /N :15/85 (b)co /CH 4 :50/50 separations. Numbers on the circles represent the number of MOFs. The outer circle represents MOFs with R%>85% (531 MOFs for CO /N, 1716 MOFs for CO /CH 4 ), the inner circles represent top 15 MOFs with the highest APSs that satisfy R>85%. S-8

9 Figure S: Structural similarity indexes (SI) of the top 15 most promising MOFs identified based on the highest APSs and R>85% for (a)co /N (b)co /CH 4 separations. Green, light green, yellow, orange and red colors correspond to the most similar materials, highly similar, similar and dissimilar materials having SI of , , , and 0-0.3, respectively. S-9

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