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The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation

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Abstract

Zeolite is a class of microporous crystalline materials widely used in heterogeneous catalysis. Over the past decades, theoretical simulations, particularly those based on first principles calculations, have advanced significantly the understandings on zeolite, from structure to adsorption kinetics and to catalytic reactivity. The machine learning (ML) methods developed in recent years further boost the ability of theory for unraveling the interplay between the synthetic conditions and the zeolite structure and functionality. This short review overviews the theoretical insights into the role of zeolite framework in zeolite stability and catalysis revealed from atomic simulation in recent years. We will mainly focus on two key aspects: (i) the theory on zeolite stability, including the templating effect of structure directing agents and the zeolite bonding pattern analysis; (ii) the confinement effect of zeolite pores that affects the catalytic conversion of molecules in zeolite. The future directions of theoretical simulation are also discussed.

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References

  1. Treacy M, Rivin I, Balkovsky E, Randall K, Foster M (2004) Microporous Mesoporous Mater 74:121–132

    Article  CAS  Google Scholar 

  2. Woodley SM, Catlow R (2008) Nat Mater 7:937–946

    Article  CAS  PubMed  Google Scholar 

  3. Pophale R, Cheeseman PA, Deem MW (2011) Phys Chem Chem Phys 13:12407–12412

    Article  CAS  PubMed  Google Scholar 

  4. IZC-SC database. http://www.iza-structure.org/databases/.

  5. Ruren Xu, Pang W, Jihong Yu, Huo Q, Chen J (2007) Chemistry of zeolites and related porous materials: synthesis and structure. Wiley, New York, p 17

    Google Scholar 

  6. Yu J, Xu R (2010) Acc Chem Res 43:1195–1204

    Article  CAS  PubMed  Google Scholar 

  7. Cundy CS, Cox PA (2005) Microporous Mesoporous Mater 82:1–78

    Article  CAS  Google Scholar 

  8. Barrer R, Denny P (1961) J Chem Soc 971–982

  9. Argauer RJ, Landolt GR (1972) Crystalline zeolite ZSM-5 and method of preparing the same. US Patents 3,702,886

  10. Jin Y, Sun Q, Qi G, Yang C, Xu J, Chen F, Meng X, Deng F, Xiao F-S (2013) Angew Chem Int Ed 52:9172–9175

    Article  CAS  Google Scholar 

  11. Ren LM, Wu QM, Yang CG, Zhu LF, Li CJ, Zhang PL, Zhang HY, Meng XJ, Xiao FS (2012) J Am Chem Soc 134:15173–15176

    Article  CAS  PubMed  Google Scholar 

  12. Wilson ST, Lok BM, Messina CA, Cannan TR, Flanigen EM (1982) J Am Chem Soc 104:1146–1147

    Article  CAS  Google Scholar 

  13. Burkett SL, Davis ME (1995) Chem Mater 7:920–928

    Article  CAS  Google Scholar 

  14. Li J, Corma A, Yu J (2015) Chem Soc Rev 44:7112–7127

    Article  CAS  PubMed  Google Scholar 

  15. Dusselier M, Davis ME (2018) Chem Rev 118:5265–5329

    Article  CAS  PubMed  Google Scholar 

  16. Gallego EM, Portilla MT, Paris C, León-Escamilla A, Boronat M, Moliner M, Corma A (2017) Science 355:1051–1054

    Article  CAS  PubMed  Google Scholar 

  17. Vogt ETC, Weckhuysen BM (2015) Chem Soc Rev 44:7342–7370

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  18. Scherzer J, Gruia AJ (1996) Hydrocracking science and technology. CRC Press, Boca Raton

    Book  Google Scholar 

  19. Ertl G, Knözinger H, Weitkamp J (1997) Handbook of heterogeneous catalysis, vol 2. Princeton, Citeseer

    Book  Google Scholar 

  20. Chen N-Y (1996) Shape selective catalysis in industrial applications, vol 65. CRC Press, Boca Raton

    Google Scholar 

  21. Liu LC, Lopez-Haro M, Lopes CW, Li CG, Concepcion P, Simonelli L, Calvino JJ, Corma A (2019) Nat Mater 18:866–873

    Article  CAS  PubMed  Google Scholar 

  22. Liu ZP, Hu P, Alavi A (2002) J Am Chem Soc 124:14770–14779

    Article  CAS  PubMed  Google Scholar 

  23. Liu ZP, Hu P (2003) J Am Chem Soc 125:1958–1967

    Article  CAS  PubMed  Google Scholar 

  24. Ma S, Shang C, Liu Z-P (2019) J Chem Phys 151:050901

    Article  Google Scholar 

  25. Ma S, Liu Z-P (2020) ACS Catal 10:13213–13226

    Article  CAS  Google Scholar 

  26. Kang PL, Shang C, Liu ZP (2020) Acc Chem Res 53:2119–2129

    Article  CAS  PubMed  Google Scholar 

  27. Corma A, Diaz-Cabanas MJ, Moliner M, Martinez C (2006) J Catal 241:312–318

    Article  CAS  Google Scholar 

  28. Jensen Z, Kim E, Kwon S, Gani TZH, Roman-Leshkov Y, Moliner M, Corma A, Olivetti E (2019) ACS Cent Sci 5:892–899

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  29. Muraoka K, Sada Y, Miyazaki D, Chaikittisilp W, Okubo T (2019) Nat Commun 10:4459

    Article  PubMed  PubMed Central  Google Scholar 

  30. Kim N, Min K (2021) J Phys Chem Lett 12:2334–2339

    Article  CAS  PubMed  Google Scholar 

  31. Daeyaert F, Ye FD, Deem MW (2019) Proc Natl Acad Sci USA 116:3413–3418

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  32. Huang SD, Shang C, Kang PL, Zhang XJ, Liu ZP (2019) WIREs Comput Mol Sci 9:e1415

    Article  CAS  Google Scholar 

  33. Ma SC, Shang C, Wang CM, Liu ZP (2020) Chem Sci 11:10113–10118

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  34. Moliner M, Rey F, Corma A (2013) Angew Chem Int Ed 52:13880–13889

    Article  CAS  Google Scholar 

  35. Li Y, Yu J (2014) Chem Rev 114:7268–7316

    Article  CAS  PubMed  Google Scholar 

  36. Wang C, Xu J, Deng F (2020) ChemCatChem 12:965–980

    Article  CAS  Google Scholar 

  37. Weckhuysen BM, Yu J (2015) Chem Soc Rev 44:7022–7024

    Article  CAS  PubMed  Google Scholar 

  38. Van Speybroeck V, De Wispelaere K, Van der Mynsbrugge J, Vandichel M, Hemelsoet K, Waroquier M (2014) Chem Soc Rev 43:7326–7357

    Article  PubMed  Google Scholar 

  39. Grajciar L, Heard CJ, Bondarenko AA, Polynski MV, Meeprasert J, Pidko EA, Nachtigall P (2018) Chem Soc Rev 47:8307–8348

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  40. Broclawik E, Kozyra P, Mitoraj M, Radon M, Rejmak P (2021) Molecules 26:1511

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  41. Gubbins KE, Liu YC, Moore JD, Palmer JC (2011) Phys Chem Chem Phys 13:58–85

    Article  CAS  PubMed  Google Scholar 

  42. Boronat M, Corma A (2014) Catal Lett 145:162–172

    Article  Google Scholar 

  43. Mansoor E, Van der Mynsbrugge J, Head-Gordon M, Bell AT (2018) Catal Today 312:51–65

    Article  CAS  Google Scholar 

  44. Li G, Pidko EA (2018) ChemCatChem 11:134–156

    Article  Google Scholar 

  45. Wang S, He Y, Jiao W, Wang J, Fan W (2019) Curr Opin Chem Eng 23:146–154

    Article  Google Scholar 

  46. Chizallet C (2020) ACS Catal 10:5579–5601

    Article  CAS  Google Scholar 

  47. Van Speybroeck V, Hemelsoet K, Joos L, Waroquier M, Bell RG, Catlow CRA (2015) Chem Soc Rev 44:7044–7111

    Article  PubMed  Google Scholar 

  48. McIntosh GJ (2013) Phys Chem Chem Phys 15:17496–17509

    Article  CAS  PubMed  Google Scholar 

  49. Henschel H, Schneider AM, Prosenc MH (2010) Chem Mater 22:5105–5111

    Article  CAS  Google Scholar 

  50. Trinh TT, Jansen APJ, van Santen RA, Meijer EJ (2009) Phys Chem Chem Phys 11:5092–5099

    Article  CAS  PubMed  Google Scholar 

  51. Trinh TT, Jansen APJ, van Santen RA, VandeVondele J, Meijer EJ (2009) ChemPhysChem 10:1775–1782

    Article  CAS  PubMed  Google Scholar 

  52. Yang CS, Mora-Fonz JM, Catlow CRA (2012) J Phys Chem C 116:22121–22128

    Article  CAS  Google Scholar 

  53. Lewis DW, Willock DJ, Catlow CRA, Thomas JM, Hutchings GJ (1996) Nature 382:604–606

    Article  CAS  Google Scholar 

  54. First EL, Gounaris CE, Wei J, Floudas CA (2011) Phys Chem Chem Phys 13:17339–17358

    Article  CAS  PubMed  Google Scholar 

  55. Willems TF, Rycroft C, Kazi M, Meza JC, Haranczyk M (2012) Microporous Mesoporous Mater 149:134–141

    Article  CAS  Google Scholar 

  56. Bushuev YG, Sastre G (2010) J Phys Chem C 114:19157–19168

    Article  CAS  Google Scholar 

  57. Akporiaye DE, Price GD (1989) Zeolites 9:321–328

    Article  CAS  Google Scholar 

  58. Henson NJ, Cheetham AK, Gale JD (1994) Chem Mater 6:1647–1650

    Article  CAS  Google Scholar 

  59. Brunner GO, Meier WM (1989) Nature 337:146–147

    Article  CAS  Google Scholar 

  60. Gramlichmeier R, Meier WM (1982) J Solid State Chem 44:41–49

    Article  CAS  Google Scholar 

  61. Sartbaeva A, Wells SA, Treacy MMJ, Thorpe MF (2006) Nat Mater 5:962–965

    Article  CAS  PubMed  Google Scholar 

  62. Li Y, Yu J, Xu R (2013) Angew Chem Int Ed 52:1673–1677

    Article  CAS  Google Scholar 

  63. Muraoka K, Chaikittisilp W, Okubo T (2016) J Am Chem Soc 138:6184–6193

    Article  CAS  PubMed  Google Scholar 

  64. Vjunov A, Fulton JL, Huthwelker T, Pin S, Mei DH, Schenter GK, Govind N, Camaioni DM, Hu JZ, Lercher JA (2014) J Am Chem Soc 136:8296–8306

    Article  CAS  PubMed  Google Scholar 

  65. Wang S, Wang P, Qin Z, Chen Y, Dong M, Li J, Zhang K, Liu P, Wang J, Fan W (2018) ACS Catal 8:5485–5505

    Article  CAS  Google Scholar 

  66. Li C, Vidal-Moya A, Miguel PJ, Dedecek J, Boronat M, Corma A (2018) ACS Catal 8:7688–7697

    Article  CAS  Google Scholar 

  67. Plessow PN, Studt F (2020) J Phys Chem Lett 11:4305–4310

    Article  CAS  PubMed  Google Scholar 

  68. Plessow PN, Studt F (2017) ACS Catal 7:7987–7994

    Article  CAS  Google Scholar 

  69. Gaggioli CA, Stoneburner SJ, Cramer CJ, Gagliardi L (2019) ACS Catal 9:8481–8502

    Article  CAS  Google Scholar 

  70. Gounder R, Iglesia E (2012) Acc Chem Res 45:229–238

    Article  CAS  PubMed  Google Scholar 

  71. Van der Mynsbrugge J, De Ridder J, Hemelsoet K, Waroquier M, Van Speybroeck V (2013) Chem Eur J 19:11568–11576

    Article  PubMed  Google Scholar 

  72. Chen YY, Zhao XH, Qin ZF, Wang S, Wei ZH, Li JF, Dong M, Wang JG, Fan WB (2020) J Phys Chem C 124:13789–13798

    Article  CAS  Google Scholar 

  73. Goltl F, Gruneis A, Bucko T, Hafner J (2012) J Chem Phys 137:114111

    Article  PubMed  Google Scholar 

  74. Berger F, Rybicki M, Sauer J (2021) J Catal 395:117–128

    Article  CAS  Google Scholar 

  75. Rybicki M, Sauer J (2018) J Am Chem Soc 140:18151–18161

    Article  CAS  PubMed  Google Scholar 

  76. Tuma C, Sauer J (2015) J Chem Phys 143:102810

    Article  PubMed  Google Scholar 

  77. Sauer J (2019) Acc Chem Res 52:3502–3510

    Article  CAS  PubMed  Google Scholar 

  78. Behler J, Parrinello M (2007) Phys Rev Lett 98:146401

    Article  PubMed  Google Scholar 

  79. Bartók AP, Payne MC, Kondor R, Csányi G (2010) Phys Rev Lett 104:136403

    Article  PubMed  Google Scholar 

  80. Bucko T, Gesvandtnerova M, Rocca D (2020) J Chem Theory Comput 16:6049–6060

    Article  CAS  PubMed  Google Scholar 

  81. Gešvandtnerová M, Rocca D, Bučko T (2021) J Catal 396:166–178

    Article  Google Scholar 

  82. Wang C-M, Wang Y-D, Du Y-J, Yang G, Xie Z-K (2015) Catal Sci Technol 5:4354–4364

    Article  CAS  Google Scholar 

  83. Piccini G, Alessio M, Sauer J, Zhi Y, Liu Y, Kolvenbach R, Jentys A, Lercher JA (2015) J Phys Chem C 119:6128–6137

    Article  CAS  Google Scholar 

  84. Piccini G, Sauer J (2014) J Chem Theory Comput 10:2479–2487

    Article  CAS  PubMed  Google Scholar 

  85. Alexopoulos K, Lee M-S, Liu Y, Zhi Y, Liu Y, Reyniers M-F, Marin GB, Glezakou V-A, Rousseau R, Lercher JA (2016) J Phys Chem C 120:7172–7182

    Article  CAS  Google Scholar 

  86. Piccini G, Alessio M, Sauer J (2016) Angew Chem Int Ed 55:5235–5237

    Article  CAS  Google Scholar 

  87. Bailleul S, Dedecker K, Cnudde P, Vanduyfhuys L, Waroquier M, Van Speybroeck V (2020) J Catal 388:38–51

    Article  CAS  Google Scholar 

  88. Bučko T, Benco L, Hafner J, Ángyán JG (2011) J Catal 279:220–228

    Article  Google Scholar 

  89. Bucko T, Benco L, Dubay O, Dellago C, Hafner J (2009) J Chem Phys 131:214508

    Article  PubMed  Google Scholar 

  90. Rey J, Gomez A, Raybaud P, Chizallet C, Bucko T (2019) J Catal 373:361–373

    Article  CAS  Google Scholar 

  91. Moliner M, Roman-Leshkov Y, Corma A (2019) Acc Chem Res 52:2971–2980

    Article  CAS  PubMed  Google Scholar 

  92. Ghysels A, Moors SLC, Hemelsoet K, De Wispelaere K, Waroquier M, Sastre G, Van Speybroeck V (2015) J Phys Chem C 119:23721–23734

    Article  CAS  Google Scholar 

  93. Chen D, Moljord K, Holmen A (2012) Microporous Mesoporous Mater 164:239–250

    Article  CAS  Google Scholar 

  94. Dai WL, Scheibe M, Li LD, Guan NJ, Hunger M (2012) J Phys Chem C 116:2469–2476

    Article  CAS  Google Scholar 

  95. Hedin N, DeMartin GJ, Roth WJ, Strohmaier KG, Reyes SC (2008) Microporous Mesoporous Mater 109:327–334

    Article  CAS  Google Scholar 

  96. Cnudde P, Demuynck R, Vandenbrande S, Waroquier M, Sastre G, Van Speybroeck V (2020) J Am Chem Soc 142:6007–6017

    Article  CAS  PubMed  Google Scholar 

  97. Nastase SAF, Cnudde P, Vanduyfhuys L, De Wispelaere K, Van Speybroeck V, Catlow CRA, Logsdail AJ (2020) ACS Catal 10:8904–8915

    Article  CAS  PubMed  PubMed Central  Google Scholar 

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (Grant No. 2018YFA0208600), National Science Foundation of China (Grant Nos. 22033003, 21533001 and 91745201) and China Postdoctoral Science Foundation (Grant No. 2019M661340).

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  1. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Collaborative Innovation Center of Chemistry for Energy Material, Fudan University, Shanghai, 200433, China

    Sicong Ma & Zhi-Pan Liu

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Correspondence to Zhi-Pan Liu.

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Ma, S., Liu, ZP. The Role of Zeolite Framework in Zeolite Stability and Catalysis from Recent Atomic Simulation. Top Catal 65, 59–68 (2022). https://doi.org/10.1007/s11244-021-01473-6

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