Skip to main content
SpringerLink
Log in

Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context

  • Original Paper
  • Published:
Topics in Catalysis Aims and scope Submit manuscript

Abstract

Heterogeneous catalysis is linked to industrial considerations from its origins, so is computational heterogeneous catalysis. The impact of first principles calculations on discoveries made for industrially relevant systems is growing year after year. In an innovation context, key questions are related to active site structure understanding, chemical reactivity investigations, multi-scale modeling, and prediction of new active phases with optimal catalytic performance. The present short review discusses and illustrates these various stages of the catalyst understanding and performance prediction where computational catalysis has a crucial role to play. Selected achievements in the field are reviewed, with a focus on the simulation of complex metallic and zeolite catalysts of industrial relevance. Future directions are suggested, on the basis of the need for ever more exhaustive and accurate models of catalytic sites and catalytic reactions representative of industrial systems, and for speed up in catalyst understanding and discovery.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1

reproduced from ref [12]. with permission), b pellet scale (catalytic reforming beads, courtesy IFPEN), c aggregate of platelets (TEM picture of a γ-Al2O3 support, reproduced from ref [13]. with permission), d single platelet scale with metallic nanoparticles (STEM picture of a Pt/ γ-Al2O3 catalyst, reproduced from Ref. [14] with permission), e subnanometric particle scale, at the atomic scale (geometry optimized by DFT of a Pt13 particle on a γ-Al2O3 surface model, adapted from results presented in Ref. [15])

Fig. 2
Fig. 3

reproduced from Ref. [14] with permission, c Pt13/γ-Al2O3 model adapted from results of Ref. [34], d bulk model of zeolite mordenite, e TEM picture of a hierarchical ZSM-5 zeolite, reproduced from Ref. [50] with permission, f models of extra-framework aluminum in a bulk mordenite zeolite (left, adapted from Ref. [51]) and extra-framework silicon at the external surface of ZSM-5 (adapted from Ref. [52])

Fig. 4

Adapted from Ref. [95]

Fig. 5

reproduced from Ref. [174] with permission

Similar content being viewed by others

References

  1. Chen BWJ, Xu L, Mavrikakis M (2021) Chem Rev 121:1007–1048

    Article  CAS  PubMed  Google Scholar 

  2. Jacobsen CJH, Dahl S, Boisen A, Clausen BS, Topsøe H, Logadottir A, Nørskov JK (2002) J Catal 205:382–387

    Article  CAS  Google Scholar 

  3. Raybaud P (2007) Appl Catal A 322:76–91

    Article  CAS  Google Scholar 

  4. Chizallet C, Raybaud P (2014) Catal Sci Technol 4:2797–2813

    Article  CAS  Google Scholar 

  5. Sarwar M, Cooper C, Briquet L, Ukpong A, Perry C, Jones G (2015) Johnson Matthey Technol Rev 59:257–283

    Article  Google Scholar 

  6. Deglmann P, Schäfer A, Lennartz C (2015) Int J Quantum Chem 115:107–136

    Article  CAS  Google Scholar 

  7. Jones G (2018) Nat Catal 1:311–313

    Article  Google Scholar 

  8. Chen L, Falsig H, Janssens TVW, Grönbeck H (2018) J Catal 358:179–186

    Article  CAS  Google Scholar 

  9. Borfecchia E, Lomachenko KA, Giordanino F, Falsig H, Beato P, Soldatov AV, Bordiga S, Lamberti C (2015) Chem Sci 6:548–563

    Article  CAS  PubMed  Google Scholar 

  10. Zhang Z, Huber GW (2018) Chem Soc Rev 47:1351–1390

    Article  CAS  PubMed  Google Scholar 

  11. Seh ZW, Kibsgaard J, Dickens CF, Chorkendorff I, Nørskov JK, Jaramillo TF (2017) Science 355:eaas998

    Article  Google Scholar 

  12. Avenier P, Bazer-Bachi D, Bazer-Bachi F, Chizallet C, Deleau F, Diehl F, Gornay J, Lemaire É, Moizan-Basle V, Plais C, Raybaud P, Richard F, Lacombe S (2016) Oil Gas Sci. Technol - Rev IFPEN 71:41–59

    Google Scholar 

  13. Batista ATF, Wisser D, Pigeon T, Gajan D, Diehl F, Rivallan M, Catita L, Gay A-S, Lesage A, Chizallet C, Raybaud P (2019) J Catal 378:140–143

    Article  CAS  Google Scholar 

  14. Batista ATF, Baaziz W, Taleb A-L, Chaniot J, Moreaud M, Legens C, Aguilar-Tapia A, Proux O, Hazemann J-L, Diehl F, Chizallet C, Gay A-S, Ersen O, Raybaud P (2020) ACS Catal 10:4193–4204

    Article  CAS  Google Scholar 

  15. Hu CH, Chizallet C, Mager-Maury C, Corral Valero M, Sautet P, Toulhoat H, Raybaud P (2010) J Catal 274:99–110

    Article  CAS  Google Scholar 

  16. Hohenberg P, Kohn W (1964) Phys Rev 136:B864–B871

    Article  Google Scholar 

  17. Kohn W, Sham LJ (1965) Phys Rev 140:A1133–A1138

    Article  Google Scholar 

  18. Bruix A, Margraf JT, Andersen M, Reuter K (2019) Nat Catal 2:659–670

    Article  CAS  Google Scholar 

  19. Nørskov JK, Bligaard T, Rossmeisl J, Christensen CH (2009) Nature Chem 1:37–46

    Article  Google Scholar 

  20. Toulhoat H, Raybaud P (2020) Catal Sci Technol 10:2069–2081

    Article  CAS  Google Scholar 

  21. Sabbe MK, Reyniers M-F, Reuter K (2012) Catal Sci Technol 2:2010–2024

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  23. Le Goff P-Y, Kostka W, Ross J (2017) Catalytic Reforming, in: Springer (Ed.) Springer Handbook of Petroleum Technology, Cham Springer International Publishing

  24. Sattler JJ, Ruiz-Martinez J, Santillan-Jimenez E, Weckhuysen BM (2014) Chem Rev 114:10613–10653

    Article  CAS  PubMed  Google Scholar 

  25. Khodakov AY, Chu W, Fongarland P (2007) Chem Rev 107:1692–1744

    Article  CAS  PubMed  Google Scholar 

  26. Russell A, Epling WS (2011) Catal Rev 53:337–423

    Article  CAS  Google Scholar 

  27. Aarons J, Sarwar M, Thompsett D, Skylaris C-K (2016) J Chem Phys 145:220901

    Article  PubMed  Google Scholar 

  28. Ellaby T, Aarons J, Varambhia A, Jones L, Nellist P, Ozkaya D, Sarwar M, Thompsett D, Skylaris C-K (2018) J Phys: Condens Matter 30:155301

    PubMed  Google Scholar 

  29. Verga LG, Aarons J, Sarwar M, Thompsett D, Russell AE, Skylaris CK (2018) Faraday Discuss 208:497–522

    Article  CAS  PubMed  Google Scholar 

  30. Raybaud P, Costa D, Corral Valero M, Arrouvel C, Digne M, Sautet P, Toulhoat H (2008) J Phys: Condens Matter 20:064235

    CAS  PubMed  Google Scholar 

  31. Briquet LGV, Catlow CRA, French SA (2009) J Phys Chem C 113:16747–16756

    Article  CAS  Google Scholar 

  32. Corral Valero M, Raybaud P, Sautet P (2007) Phys Rev B 75(045427):045421

    Google Scholar 

  33. Iachella M, Wilson A, Naitabdi A, Bernard R, Prévot G, Loffreda D (2016) Nanoscale 8:16475–16485

    Article  CAS  PubMed  Google Scholar 

  34. Mager-Maury C, Bonnard G, Chizallet C, Sautet P, Raybaud P (2011) ChemCatChem 3:200–207

    Article  CAS  Google Scholar 

  35. Gorczyca A, Raybaud P, Moizan V, Joly Y, Chizallet C (2019) ChemCatChem 11:3941–3951

    Article  CAS  Google Scholar 

  36. Gorczyca A, Moizan V, Chizallet C, Proux O, Del Net W, Lahera E, Hazemann JL, Raybaud P, Joly Y (2014) Angew. Chem. Int Ed 53:12426–12429

    CAS  Google Scholar 

  37. Sangnier A, Matrat M, Nicolle A, Dujardin C, Chizallet C (2018) J Phys Chem C 122:26974–26986

    Article  CAS  Google Scholar 

  38. Sun G, Alexandrova AN, Sautet P (2020) ACS Catal 10:5309–5317

    Article  CAS  Google Scholar 

  39. Sun G, Alexandrova AN, Sautet P (2019) J Chem Phys 151:194703

    Article  PubMed  Google Scholar 

  40. Zhai H, Alexandrova AN (2017) ACS Catal 7:1905–1911

    Article  CAS  Google Scholar 

  41. Piccolo L (2021) Catal Today 373:80–97

    Article  CAS  Google Scholar 

  42. Kocić S, Corral Valero M, Schweitzer J-M, Raybaud P (2020) Appl Catal A 590:1132

    Article  Google Scholar 

  43. Vila FD, Rehr JJ, Kelly SD, Bare SR (2013) J Phys Chem C 117:12446–12457

    Article  CAS  Google Scholar 

  44. Dhifallah M, Iachella M, Dhouib A, Di Renzo F, Loffreda D, Guesmi H (2019) J Phys Chem C 123:4892–4902

    Article  CAS  Google Scholar 

  45. Dupont C, Jugnet Y, Delbecq F, Loffreda D (2009) J Chem Phys 130:124716

    Article  PubMed  Google Scholar 

  46. Ellaby T, Varambhia A, Luo X, Briquet L, Sarwar M, Ozkaya D, Thompsett D, Nellist PD, Skylaris C-K (2020) Phys Chem Chem Phys 22:24784–24795

    Article  CAS  PubMed  Google Scholar 

  47. Zhang X, Yu S, Zheng W, Liu P (2014) Phys Chem Chem Phys 16:16615–16622

    Article  CAS  PubMed  Google Scholar 

  48. Tsai H-C, Yu TH, Sha Y, Merinov BV, Wu P-W, Chen S-Y, Goddard WA (2014) J Phys Chem C 118:26703–26712

    Article  CAS  Google Scholar 

  49. Sarwar M, Gavartin JL, Martinez Bonastre A, Garcia Lopez S, Thompsett D, Ball SC, Krzystala A, Goldbeck G, French SA (2020) Phys Chem Chem Phys 22:5902–5914

    Article  CAS  PubMed  Google Scholar 

  50. Groen JC, Bach T, Ziese U, Paulaime-van Donk AM, de Jong KP, Moulijn JA, Perez-Ramirez J (2005) J Am Chem Soc 127:10792–10793

    Article  CAS  PubMed  Google Scholar 

  51. Silaghi M-C, Chizallet C, Sauer J, Raybaud P (2016) J Catal 339:242–255

    Article  CAS  Google Scholar 

  52. Treps L, Demaret C, Wisser D, Harbuzaru B, Méthivier A, Guillon E, Benedis DV, Gomez A, Bruin Td, Rivallan M, Catita L, Lesage A, Chizallet C (2021) J Phys Chem C 125:2163–2181

    Article  CAS  Google Scholar 

  53. Vermeiren W, Gilson JP (2009) Topics Catal 52:1131–1161

    Article  CAS  Google Scholar 

  54. Borfecchia E, Beato P, Svelle S, Olsbye U, Lamberti C, Bordiga S (2018) Chem Soc Rev 47:8097–8133

    Article  CAS  PubMed  Google Scholar 

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

    Article  PubMed  Google Scholar 

  56. 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 

  57. Baerlocher C, McCusker JK Database of Zeolite Structures: http://www.iza-structure.org/databases/.

  58. Benco L, Demuth T, Hafner J, Kutschka F, Toulhoat H (2002) J Catal 209:480–488

    Article  CAS  Google Scholar 

  59. Li S, Zheng A, Su Y, Fang H, Shen W, Yu Z, Chen L, Deng F (2010) Phys Chem Chem Phys 12:3895–3903

    Article  CAS  PubMed  Google Scholar 

  60. Liu C, Li G, Hensen EJM, Pidko EA (2015) ACS Catal 5:7024–7033

    Article  CAS  Google Scholar 

  61. Fjermestad T, Svelle S, Swang O (2013) J Phys Chem C 117:13442–13451

    Article  CAS  Google Scholar 

  62. Malola S, Svelle S, Bleken FL, Swang O (2012) Angew Chem Int Ed 51:652–655

    Article  CAS  Google Scholar 

  63. Silaghi M-C, Chizallet C, Petracovschi E, Kerber T, Sauer J, Raybaud P (2015) ACS Catal 5:11–15

    Article  CAS  Google Scholar 

  64. Nielsen M, Hafreager A, Brogaard RY, De Wispelaere K, Falsig H, Beato P, Van Speybroeck V, Svelle S (2019) Catal Sci Technol 9:3721–3725

    Article  CAS  Google Scholar 

  65. Nielsen M, Brogaard RY, Falsig H, Beato P, Swang O, Svelle S (2015) ACS Catal 5:7131–7139

    Article  CAS  Google Scholar 

  66. Stanciakova K, Ensing B, Göltl F, Bulo RE, Weckhuysen BM (2019) ACS Catal 9:5119–5135

    Article  CAS  Google Scholar 

  67. Bucko T, Benco L, Hafner J (2003) J Chem Phys 118:8437–8445

    Article  CAS  Google Scholar 

  68. Bucko T, Benco L, Demuth T, Hafner J (2002) J Chem Phys 117:7295–7305

    Article  CAS  Google Scholar 

  69. Treps L, Gomez A, De Bruin T, Chizallet C (2020) ACS Catal 10:3297–3312

    Article  CAS  Google Scholar 

  70. Rey J, Raybaud P, Chizallet C (2017) Chem Cat Chem 9:2176–2185

    CAS  Google Scholar 

  71. Mitchell S, Michels N-L, Perez-Ramirez J (2013) Chem Soc Rev 42:6094–6112

    Article  CAS  PubMed  Google Scholar 

  72. Yang K, Zhang D, Zou M, Yu L, Huang S (2021) Chem Cat Chem 13:1414–1423

    CAS  Google Scholar 

  73. Holzinger J, Nielsen M, Beato P, Brogaard RY, Buono C, Dyballa M, Falsig H, Skibsted J, Svelle S (2018) J Phys Chem C 123:7831–7844

    Article  Google Scholar 

  74. Lomachenko KA, Borfecchia E, Negri C, Berlier G, Lamberti C, Beato P, Falsig H, Bordiga S (2016) J Am Chem Soc 138:12025–12028

    Article  CAS  PubMed  Google Scholar 

  75. Dessal C, Sangnier A, Chizallet C, Dujardin C, Morfin F, Rousset JL, Aouine M, Bugnet M, Afanasiev P, Piccolo L (2019) Nanoscale 11:6897–6904

    Article  CAS  PubMed  Google Scholar 

  76. Reuter K, Scheffler M (2003) Phys Rev Lett 90:046103

    Article  PubMed  Google Scholar 

  77. Reuter K, Scheffler M (2001) Phys Rev B 65:035406

    Article  Google Scholar 

  78. Bare SR, Vila FD, Charochak ME, Prabhakar S, Bradley WJ, Jaye C, Fischer DA, Hayashi ST, Bradley SA, Rehr JJ (2017) ACS Catal 7:1452–1461

    Article  CAS  Google Scholar 

  79. Saeys M, Reyniers MF, Neurock M, Marin GB (2005) J Phys Chem B 109:2064–2073

    Article  CAS  PubMed  Google Scholar 

  80. Valcarcel A, Clotet A, Ricart JM, Delbecq F, Sautet P (2005) J Phys Chem B 109:14175–14182

    Article  CAS  PubMed  Google Scholar 

  81. Vigné F, Haubrich J, Loffreda D, Sautet P, Delbecq F (2010) J Catal 275:129–139

    Article  Google Scholar 

  82. Delbecq F, Li Y, Loffreda D (2016) J Catal 334:68–78

    Article  CAS  Google Scholar 

  83. Zhao W, Chizallet C, Sautet P, Raybaud P (2019) J Catal 370:118–129

    Article  CAS  Google Scholar 

  84. Saerens S, Sabbe MK, Galvita VV, Redekop EA, Reyniers M-F, Marin GB (2017) ACS Catal 7:7495–7508

    Article  CAS  Google Scholar 

  85. Rey J, Bignaud C, Raybaud P, Bucko T, Chizallet C (2020) Angew Chem Int Ed 59:18938–18942

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

  87. Bučko T, Hafner J (2015) J Catal 329:32–48

    Article  Google Scholar 

  88. Cnudde P, De Wispelaere K, Vanduyfhuys L, Demuynck R, Van der Mynsbrugge J, Waroquier M, Van Speybroeck V (2018) ACS Catal 8:9579–9595

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  89. Cnudde P, De Wispelaere K, Van der Mynsbrugge J, Waroquier M, Van Speybroeck V (2017) J Catal 345:53–69

    Article  CAS  Google Scholar 

  90. Pitman MC, van Duin AC (2012) J Am Chem Soc 134:3042–3053

    Article  CAS  PubMed  Google Scholar 

  91. Joshi KL, van Duin ACT (2013) Energy Fuels 27:4481–4488

    Article  CAS  Google Scholar 

  92. Joshi KL, Psofogiannakis G, van Duin ACT, Raman S (2014) Phys Chem Chem Phys 16:18433–18441

    Article  CAS  PubMed  Google Scholar 

  93. Bai C, Liu L, Sun H (2012) J Phys Chem C 116:7029–7039

    Article  CAS  Google Scholar 

  94. Psofogiannakis GM, McCleerey JF, Jaramillo E, van Duin ACT (2015) J Phys Chem C 119:6678–6686

    Article  CAS  Google Scholar 

  95. Gutierrez-Acebo E, Rey J, Bouchy C, Schuurman Y, Chizallet C (2021) Chem Cat Chem 13:3434–3442

    CAS  Google Scholar 

  96. Olsbye U, Svelle S, Bjorgen M, Beato P, Janssens TV, Joensen F, Bordiga S, Lillerud KP (2012) Angew. Chem. Int Ed 51:5810–5831

    Article  CAS  Google Scholar 

  97. Martens GG, Marin GB, Martens JA, Jacobs PA, Baron GV (2000) J Catal 195:253–267

    Article  CAS  Google Scholar 

  98. Valéry E, Guillaume D, Surla K, Galtier P, Verstraete J, Schweich D (2007) Ind Eng Chem Res 46:4755–4763

    Article  Google Scholar 

  99. Shustorovich E, Sellers H (1998) Surf Sci Rep 31:1–119

    Article  CAS  Google Scholar 

  100. Maestri M, Reuter K (2011) Angew Chem Int Ed 50:1194–1197

    Article  CAS  Google Scholar 

  101. Bronsted JN (1928) Chem Rev 5:231–338

    Article  CAS  Google Scholar 

  102. Evans MG, Polanyi M (1938) Trans Farad Soc 34:11–24

    Article  CAS  Google Scholar 

  103. Vlachos DG (2012) AIChE J 58:1314–1325

    Article  CAS  Google Scholar 

  104. van Santen R, Neurock M, Shetty SG (2010) Chem Rev 110:2005–2048

    Article  PubMed  Google Scholar 

  105. Pérez-Ramírez J, López N (2019) Nat Catal 2:971–976

    Article  Google Scholar 

  106. Zandkarimi B, Alexandrova AN (2019) J Phys Chem Lett 10:460–467

    Article  PubMed  Google Scholar 

  107. Salciccioli M, Stamatakis M, Caratzoulas S, Vlachos DG (2011) Chem Eng Sci 66:4319–4355

    Article  CAS  Google Scholar 

  108. Matera S, Schneider WF, Heyden A, Savara A (2019) ACS Catal 9:6624–6647

    Article  CAS  Google Scholar 

  109. de Oliveira LP, Hudebine D, Guillaume D, Verstraete JJ (2016) Oil Gas Sci. Technol - Rev IFPEN 71:45

    Google Scholar 

  110. Eyring H (1935) J Chem Phys 3:107–115

    Article  CAS  Google Scholar 

  111. Larmier K, Nicolle A, Chizallet C, Cadran N, Maury S, Lamic-Humblot A-F, Marceau E, Lauron-Pernot H (2016) ACS Catal 6:1905–1920

    Article  CAS  Google Scholar 

  112. Sabbe MK, Canduela-Rodriguez G, Joly J-F, Reyniers M-F, Marin GB (2017) Catal Sci Technol 7:5267–5283

    Article  CAS  Google Scholar 

  113. John M, Alexopoulos K, Reyniers M-F, Marin GB (2016) ACS Catal 6:4081–4094

    Article  CAS  Google Scholar 

  114. John M, Alexopoulos K, Reyniers M-F, Marin GB (2017) Catal. Sci Technol 7:2978–2997

    CAS  Google Scholar 

  115. Matera S, Blomberg S, Hoffmann MJ, Zetterberg J, Gustafson J, Lundgren E, Reuter K (2015) ACS Catal 5:4514–4518

    Article  CAS  Google Scholar 

  116. Plessow PN, Smith A, Tischer S, Studt F (2019) J Am Chem Soc 141:5908–5915

    Article  CAS  PubMed  Google Scholar 

  117. Foppa L, Margossian T, Kim SM, Muller C, Coperet C, Larmier K, Comas-Vives A (2017) J Am Chem Soc 139:17128–17139

    Article  CAS  PubMed  Google Scholar 

  118. van Helden P (2017) J Faraday Discuss 197:117–151

    Article  Google Scholar 

  119. Klippenstein SJ, Pande VS, Truhlar DG (2014) J Am Chem Soc 136:528–546

    Article  CAS  PubMed  Google Scholar 

  120. Kramers HA (1940) Physica 7:284–304

    Article  CAS  Google Scholar 

  121. Grote RF, Hynes JT (1980) J Chem Phys 73:2715–2732

    Article  CAS  Google Scholar 

  122. Bennett CH (1977) Molecular Dynamics and Transition State Theory: The Simulation of Infrequent Events. Algorithms for Chemical Computations. American Chemical Society, Washington, D. C, pp 63–97

    Chapter  Google Scholar 

  123. Chandler D (1978) J Chem Phys 68:2959–2970

    Article  CAS  Google Scholar 

  124. Pu J, Gao J, Truhlar DG (2006) Chem Rev 106:3140–3169

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  125. Jinnouchi R, Miwa K, Karsai F, Kresse G, Asahi R (2020) J Phys Chem Lett 11:6946–6955

    Article  CAS  PubMed  Google Scholar 

  126. Campbell CT (2017) ACS Catal 7:2770–2779

    Article  CAS  Google Scholar 

  127. Kozuch S, Shaik S (2011) Acc Chem Res 44:101–110

    Article  CAS  PubMed  Google Scholar 

  128. Maestri M, Reuter K (2012) Chem Eng Sci 74:296–299

    Article  CAS  Google Scholar 

  129. Maestri M (2017) Chem Commun 53:10244–10254

    Article  CAS  Google Scholar 

  130. Reuter K (2011) Modeling and Simulation of Heterogeneous Catalytic Reactions 71–111.

  131. Stamatakis M, Vlachos DG (2012) ACS Catal 2:2648–2663

    Article  CAS  Google Scholar 

  132. Stamatakis M (2015) J Phys: Condens Matter 27:013001

    CAS  PubMed  Google Scholar 

  133. Neurock M, Hansen EW (1998) Comput Chem Eng 22:S1045–S1060

    Article  CAS  Google Scholar 

  134. Dinter N, Rusanen M, Raybaud P, Kasztelan S, Silva Pd, Toulhoat H (2010) J Catal 275:117–128

    Article  CAS  Google Scholar 

  135. Coasne B (2016) New J Chem 40:4078–4094

    Article  CAS  Google Scholar 

  136. Smit B, Maesen T (2008) Chem Rev 108:4125–4184

    Article  CAS  PubMed  Google Scholar 

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

    Article  CAS  PubMed  Google Scholar 

  138. Cnudde P, Redekop EA, Dai W, Porcaro NG, Waroquier M, Bordiga S, Hunger M, Li L, Olsbye U, Van Speybroeck V (2021) Angew Chem Int Ed 60:10016–10022

    Article  CAS  Google Scholar 

  139. O’Malley AJ, Catlow CRA (2015) Phys Chem Chem Phys 17:1943–1948

    Article  CAS  PubMed  Google Scholar 

  140. Laloué N, Laroche C, Jobic H, Méthivier A (2009) Oil & Gas Science and Technology - Revue de l’IFP 64:773–793

    Article  Google Scholar 

  141. Laloué N, Laroche C, Jobic H, Méthivier A (2007) Adsorption 13:491–500

    Article  Google Scholar 

  142. Huang WL, Li J, Liu Z, Zhou J, Ma C, Wen L-X (2019) Chem Eng Sci 198:253–259

    Article  CAS  Google Scholar 

  143. Krishna R, van Baten JM, Dubbeldam D (2004) J Phys Chem B 108:14820–14822

    Article  CAS  Google Scholar 

  144. Krishna R, van Baten JM (2019) ACS Omega 4:10761–10766

    Article  CAS  Google Scholar 

  145. Teixeira AR, Qi X, Conner WC, Mountziaris TJ, Fan W, Dauenhauer PJ (2015) Chem Mater 27:4650–4660

    Article  CAS  Google Scholar 

  146. Coasne B, Galarneau A, Gerardin C, Fajula F, Villemot F (2013) Langmuir 29:7864–7875

    Article  CAS  PubMed  Google Scholar 

  147. Inzoli I, Kjelstrup S, Bedeaux D, Simon JM (2009) Microporous Mesoporous Mater 125:112–125

    Article  CAS  Google Scholar 

  148. Zimmermann NER, Balaji SP, Keil FJ (2012) J Phys Chem C 116:3677–3683

    Article  CAS  Google Scholar 

  149. Sastre G, Kärger J, Ruthven DM (2018) J Phys Chem C 122:7217–7225

    Article  CAS  Google Scholar 

  150. Zimmermann NER, Zabel TJ, Keil FJ (2013) J Phys Chem C 117:7384–7390

    Article  CAS  Google Scholar 

  151. Bai P, Haldoupis E, Dauenhauer PJ, Tsapatsis M, Siepmann JI (2016) ACS Nano 10:7612–7618

    Article  CAS  PubMed  Google Scholar 

  152. Maestri M, Cuoci A (2013) Chem Eng Sci 96:106–117

    Article  CAS  Google Scholar 

  153. Matera S, Reuter K (2010) Phys Rev B 82:085446

    Article  Google Scholar 

  154. Matera S, Maestri M, Cuoci A, Reuter K (2014) ACS Catal 4:4081–4092

    Article  CAS  Google Scholar 

  155. Sutton JE, Lorenzi JM, Krogel JT, Xiong Q, Pannala S, Matera S, Savara A (2018) ACS Catal 8:5002–5016

    Article  CAS  Google Scholar 

  156. Huš M, Grilc M, Pavlišič A, Likozar B, Hellman A (2019) Catal Today 338:128–140

    Article  Google Scholar 

  157. Toulhoat H, Raybaud P, Kasztelan S, Kresse G, Hafner J (1999) Catal Today 50:629–636

    Article  CAS  Google Scholar 

  158. Sabatier P (1913) La Catalyse en Chimie Organique. C. Beranger, Paris

    Google Scholar 

  159. Studt F, Abild-Pedersen F, Bligaard T, Sørensen RZ, Christensen CH, Nørskov JK (2008) Science 320:1320–1322

    Article  CAS  PubMed  Google Scholar 

  160. Andersen M, Levchenko SV, Scheffler M, Reuter K (2019) ACS Catal 9:2752–2759

    Article  CAS  Google Scholar 

  161. Xu W, Andersen M, Reuter K (2021) ACS Catal 11:734–742

    Article  CAS  Google Scholar 

  162. Tran K, Ulissi ZW (2018) Nat Catal 1:696–703

    Article  CAS  Google Scholar 

  163. Hammer B, Nørskov JK (2000) Adv Catal 45:71–129

    CAS  Google Scholar 

  164. Wang CM, Brogaard RY, Weckhuysen BM, Norskov JK, Studt F (2014) J Phys Chem Lett 5:1516–1521

    Article  CAS  PubMed  Google Scholar 

  165. Brogaard RY, Wang C-M, Studt F (2014) ACS Catal 4:4504–4509

    Article  CAS  Google Scholar 

  166. Siahrostami S, Falsig H, Beato P, Moses PG, Nørskov JK, Studt F (2016) Chem Cat Chem 8:767–772

    CAS  Google Scholar 

  167. Liu C, Tranca I, van Santen RA, Hensen EJM, Pidko EA (2017) J Phys Chem C 121:23520–23530

    Article  CAS  Google Scholar 

  168. Niwa M, Suzuki K, Morishita N, Sastre G, Okumura K, Katada N (2013) Catal Sci Technol 3:1919

    Article  CAS  Google Scholar 

  169. Jones AJ, Carr RT, Zones SI, Iglesia E (2014) J Catal 312:58–68

    Article  CAS  Google Scholar 

  170. Jones AJ, Zones SI, Iglesia E (2014) J Phys Chem C 118:17787–17800

    Article  CAS  Google Scholar 

  171. Herrmann S, Iglesia E (2017) J Catal 346:134–153

    Article  CAS  Google Scholar 

  172. Gutierrez-Acebo E, Rey J, Bouchy C, Schuurman Y, Chizallet C (2019) ACS Catal 9:1692–1704

    Article  CAS  Google Scholar 

  173. Corvaisier F, Schuurman Y, Fecant A, Thomazeau C, Raybaud P, Toulhoat H, Farrusseng D (2013) J Catal 307:352–361

    Article  CAS  Google Scholar 

  174. Gomonaj V, Toulhoat H (2018) ACS Catal 8:8263–8272

    Article  CAS  Google Scholar 

  175. Toulhoat H, Raybaud P (2003) J Catal 216:63–72

    Article  CAS  Google Scholar 

  176. Calle-Vallejo F, Loffreda D, Koper MTM, Sautet P (2015) Nat Chem 7:403–410

    Article  CAS  PubMed  Google Scholar 

  177. Calle-Vallejo F, Martinez JI, Garcia-Lastra JM, Sautet P, Loffreda D (2014) Angew Chem Int Ed 53:8316–8319

    Article  CAS  Google Scholar 

  178. Calle-Vallejo F, Tymoczko J, Colic V, Vu QH, Pohl MD, Morgenstern K, Loffreda D, Sautet P, Schuhmann W, Bandarenk AS (2015) Science 350:185–189

    Article  CAS  PubMed  Google Scholar 

  179. Greeley J, Mavrikakis M (2004) Nat Mater 3:810–815

    Article  CAS  PubMed  Google Scholar 

  180. Valero MC, Raybaud P (2020) J Catal 391:539–547

    Article  CAS  Google Scholar 

  181. Saleheen M, Heyden A (2018) ACS Catal 8:2188–2194

    Article  CAS  Google Scholar 

  182. Ngouana-Wakou BF, Cornette P, Corral Valero M, Costa D, Raybaud P (2017) J Phys Chem C 121:10351–10363

    Article  CAS  Google Scholar 

  183. Leydier F, Chizallet C, Chaumonnot A, Digne M, Soyer E, Quoineaud AA, Costa D, Raybaud P (2011) J Catal 284:215–229

    Article  CAS  Google Scholar 

  184. Chizallet C, Raybaud P (2009) Angew Chem Int Ed 48:2891–2893

    Article  CAS  Google Scholar 

  185. Whiting GT, Chung S-H, Stosic D, Chowdhury AD, van der Wal LI, Fu D, Zecevic J, Travert A, Houben K, Baldus M, Weckhuysen BM (2019) ACS Catal 9:4792–4803

    Article  CAS  Google Scholar 

  186. Demuynck R, Wieme J, Rogge SMJ, Dedecker KD, Vanduyfhuys L, Waroquier M, Van Speybroeck V (2018) J Chem Theory Comput 14:5511–5526

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  187. Tuma C, Kerber T, Sauer J (2010) Angew Chem Int Ed 49:4678–4680

    Article  CAS  Google Scholar 

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

    Article  CAS  Google Scholar 

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

    Article  CAS  PubMed  Google Scholar 

  190. Goncalves TJ, Plessow PN, Studt F (2019) Chem Cat Chem.

  191. Hine NDM, Haynes PD, Mostofi AA, Skylaris CK, Payne MC (2009) Comput Phys Commun 180:1041–1053

    Article  CAS  Google Scholar 

  192. Bowler DR, Choudhury R, Gillan MJ, Miyazaki T (2006) Physica Status Solidi (b) 243:989–1000

    Article  CAS  Google Scholar 

  193. Ratcliff LE, Dawson W, Fisicaro G, Caliste D, Mohr S, Degomme A, Videau B, Cristiglio V, Stella M, D’Alessandro M, Goedecker S, Nakajima T, Deutsch T, Genovese L (2020) J Chem Phys 152:194110

    Article  CAS  PubMed  Google Scholar 

  194. Kitchin JR (2018) Nat Catal 1:230–232

    Article  Google Scholar 

  195. Schlexer Lamoureux P, Winther KT, Garrido Torres JA, Streibel V, Zhao M, Bajdich M, Abild-Pedersen F, Bligaard T (2019) Chem Cat Chem 11:3581–3601

    CAS  Google Scholar 

  196. Yang W, Fidelis TT, Sun WH (2020) ACS Omega 5:83–88

    Article  CAS  PubMed  Google Scholar 

  197. Toyao T, Maeno Z, Takakusagi S, Kamachi T, Takigawa I (2019) ACS Catal 10:2260–2297

    Article  Google Scholar 

  198. Xu J, Cao X-M, Hu P (2021) Phys Chem Chem Phys 23:11155–11179

    Article  CAS  PubMed  Google Scholar 

  199. Erdem Günay M, Yıldırım R (2020) Catal Rev 63:120–164

    Article  Google Scholar 

  200. Bo C, Maseras F, López N (2018) Nat Catal 1:809–810

    Article  Google Scholar 

  201. Gasper R, Shi H, Ramasubramaniam A (2017) J Phys Chem C 121:5612–5619

    Article  CAS  Google Scholar 

  202. Li Z, Wang S, Chin WS, Achenie LE, Xin H (2017) J Mater Chem A 5:24131–24138

    Article  CAS  Google Scholar 

  203. Jinnouchi R, Asahi R (2017) J Phys Chem Lett 8:4279–4283

    Article  CAS  PubMed  Google Scholar 

  204. Timoshenko J, Lu D, Lin Y, Frenkel AI (2017) J Phys Chem Lett 8:5091–5098

    Article  CAS  PubMed  Google Scholar 

  205. Shchygol G, Yakovlev A, Trnka T, van Duin ACT, Verstraelen T (2019) J Chem Theory Comput 15:6799–6812

    Article  CAS  PubMed  Google Scholar 

  206. Jacobsen TL, Jørgensen MS, Hammer B (2018) Phys Rev Lett 120:026102

    Article  CAS  PubMed  Google Scholar 

  207. Peterson AA (2016) J Chem Phys 145:074106

    Article  PubMed  Google Scholar 

  208. Garrido Torres JA, Jennings PC, Hansen MH, Boes JR, Bligaard T (2019) Phys Rev Lett 122:156001

    Article  CAS  PubMed  Google Scholar 

  209. Zhang L, Han J, Wang H, Car R (2018) Phys Rev Lett 120:143001

    Article  CAS  PubMed  Google Scholar 

  210. Jinnouchi R, Lahnsteiner J, Karsai F, Kresse G, Bokdam M (2019) Phys Rev Lett 122:225701

    Article  CAS  PubMed  Google Scholar 

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

    Article  CAS  PubMed  Google Scholar 

  212. Shakouri K, Behler J, Meyer J, Kroes GJ (2017) J Phys Chem Lett 8:2131–2136

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  213. Zhang L, Lin DY, Wang H, Car R (2019) Phys Rev Mater 3:0804

    Google Scholar 

  214. Artrith N, Kolpak AM (2014) Nano Lett 14:2670–2676

    Article  CAS  PubMed  Google Scholar 

  215. Chehaibou B, Badawi M, Bucko T, Bazhirov T, Rocca D (2019) J Chem Theory Comput 15:6333–6342

    Article  CAS  PubMed  Google Scholar 

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

    Article  CAS  PubMed  Google Scholar 

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

    Article  Google Scholar 

  218. Pozun ZD, Hansen K, Sheppard D, Rupp M, Müller K-R, Henkelman G (2012) J Chem Phys 136:174101

    Article  PubMed  Google Scholar 

  219. Sultan MM, Pande VS (2018) J Chem Phys 149:094106

    Article  PubMed  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. IFP Energies Nouvelles, Rond-Point de l’échangeur de Solaize, BP3, 69360, Solaize, France

    Céline Chizallet

Authors
  1. Céline Chizallet
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Céline Chizallet.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Chizallet, C. Achievements and Expectations in the Field of Computational Heterogeneous Catalysis in an Innovation Context. Top Catal 65, 69–81 (2022). https://doi.org/10.1007/s11244-021-01489-y

Download citation

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11244-021-01489-y

Keywords

Search

Navigation