Understanding Water–Zeolite Interactions: On the Accuracy of Density Functionals
Open accessAbstract
Water is ubiquitous in zeolite catalysis, and electronic structure calculations play a crucial role in arriving at an atomistic understanding of water–zeolite interactions. However, a critical evaluation of the performance of different electronic structure methods in describing the interactions between water and zeolites is still missing. Here, we model the adsorption of one water molecule in all-silica chabazite (CHA) and of one and two water molecules in the acidic zeolite SSZ-13 using different electronic structure methods, which include 11 density functional theory (DFT)-based methods and two post Hartree–Fock (HF) methods, namely, the random phase approximation (RPA) and second-order Møller–Plesset (MP2) perturbation theory. We find that all DFT functionals lead to similar structures as long as water is strongly coordinated to the adsorption site, but adsorption energies vary in a range of 50 kJ/mol between the used methods. Subsequently, we use ab initio molecular dynamics calculations to show that all methods reproduce the experimentally observed hydrophobicity of purely siliceous zeolites. Comparing DFT energetics with RPA and MP2 calculations shows that PBE and revPBE-D3 adsorption energies show the best agreement with RPA, while BEEF–vdW agrees the best with MP2 results. At the same time, the performance of PBE functional without any dispersion correction is less consistent with respect to different adsorption sites (BAS, LAS, or the zeolite wall of all-silica CHA) and the BEEF–vdW functional fails to reproduce relative stabilities of the protonation sites. For the adsorption of two water molecules, most methods agree on the formation of a protonated water dimer, and only vdW-DF, vdW-DF2, and BEEF–vdW prefer the formation of a neutral complex. Based on these results, we suggest using the revPBE-D3 functional model water adsorption in purely siliceous or protonated zeolites since it can correctly capture covalent and dispersion interactions, is computationally efficient, correctly predicts the formation of a positively charged water dimer, and is able to closely reproduce adsorption energies calculated at the RPA or MP2 level of theory.
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This strong stabilization is in qualitative agreement with static single water adsorption energies in CHA zeolite reported in the literature ranging from −50 to almost −100 kJ mol−1 depending on the DFT functional.
“this strong stabilization is in qualitative agreement with the static single water adsorption energies in CHA zeolite reported in the literature ranging from −50 to almost −100 kJ mol−1 depending on the type of exchange-correlation DFT functional adopted61.”
From A reactive neural network framework for water-loaded acidic zeolites (2024) · cites this paper as [61]
Cites
Lee, C., Yang, W., & Parr, R. G. (1988) · Physical Review B · doi:10.1103/physrevb.37.785 · Cited by 100,874 · see citing works
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686 · see citing works
Density-functional exchange-energy approximation with correct asymptotic behavior
Becke, A. D. (1988) · Physical Review A · doi:10.1103/physreva.38.3098 · Cited by 53,837 · see citing works
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,693 · see citing works
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 30,925 · see citing works
Stephens, P. J., Devlin, F. J., Chabalowski, C. F., & Frisch, M. J. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100096a001 · Cited by 23,329 · see citing works
Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,807 · see citing works
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,641 · see citing works
Note on an Approximation Treatment for Many-Electron Systems
MØLLER, C. K., & PLESSET, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,602 · see citing works
Woon, D. E., & Dunning, T. H. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464303 · Cited by 9,612 · see citing works
Tkatchenko, A., & Scheffler, M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.073005 · Cited by 6,286 · see citing works
VandeVondele, J., Krack, M., Mohamed, F., Parrinello, M., Chassaing, T., & Hutter, J. (2005) · Computer Physics Communications · doi:10.1016/j.cpc.2004.12.014 · Cited by 5,799 · see citing works
Van der Waals Density Functional for General Geometries
Dion, M., Rydberg, H., Schröder, E., Langreth, D. C., & Lundqvist, B. I. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.246401 · Cited by 5,631 · see citing works
Chemical accuracy for the van der Waals density functional
Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587 · see citing works
Čı́žek, J. (1966) · The Journal of Chemical Physics · doi:10.1063/1.1727484 · Cited by 3,105 · see citing works
cp2k: atomistic simulations of condensed matter systems
Hutter, J., Iannuzzi, M., Schiffmann, F., & VandeVondele, J. (2013) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1159 · Cited by 3,019 · see citing works
Comment on “Generalized Gradient Approximation Made Simple”
Zhang, Y., & Yang, W. (1998) · Physical Review Letters · doi:10.1103/physrevlett.80.890 · Cited by 2,937 · see citing works
Higher-accuracy van der Waals density functional
Lee, K., Murray, É., Kong, L., Lundqvist, B. I., & Langreth, D. C. (2010) · Physical Review B · doi:10.1103/physrevb.82.081101 · Cited by 2,765 · see citing works
Basis-set convergence of correlated calculations on water
Helgaker, T. U., Klopper, W., Henrik Koch, A., & Noga, J. (1997) · The Journal of Chemical Physics · doi:10.1063/1.473863 · Cited by 2,555 · see citing works
Böhm, D., & Pines, D. (1953) · Physical Review · doi:10.1103/physrev.92.609 · Cited by 1,916 · see citing works
Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals
Krack, M. (2005) · Theoretical Chemistry Accounts · doi:10.1007/s00214-005-0655-y · Cited by 1,744 · see citing works
NIST Chemistry WebBook, NIST Standard Reference Database 69
Linstrom, P. (1997) · National Institute of Standards and Technology (NIST) · doi:10.18434/t4d303 · Cited by 1,656 · see citing works
Correlation Energy of an Electron Gas at High Density
Gell‐Mann, M., & Brueckner, K. A. (1957) · Physical Review · doi:10.1103/physrev.106.364 · Cited by 1,456 · see citing works
Wellendorff, J., Lundgaard, K. T., Møgelhøj, A., Petzold, V., Landis, D. D., Nørskov, J. K., Bligaard, T., & Jacobsen, K. W. (2012) · Physical Review B · doi:10.1103/physrevb.85.235149 · Cited by 1,450 · see citing works
Nonlocal van der Waals density functional: The simpler the better
Vydrov, O. A., & Voorhis, T. V. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3521275 · Cited by 1,314 · see citing works
Industrial application of solid acid–base catalysts
Tanabe, K. (1999) · Applied Catalysis A General · doi:10.1016/s0926-860x(98)00397-4 · Cited by 1,096 · see citing works
Applications of Zeolites in Sustainable Chemistry
Li, Y., Li, L., & Yu, J. (2017) · Chem · doi:10.1016/j.chempr.2017.10.009 · Cited by 880 · see citing works
Paolucci, C., Parekh, A. A., Khurana, I., Iorio, J. R. D., Li, H., Albarracin-Caballero, J. D., Shih, A. J., Anggara, T., Delgass, W. N., Miller, J. T., et al. (2016) · Journal of the American Chemical Society · doi:10.1021/jacs.6b02651 · Cited by 784 · see citing works
Nonlocal van der Waals density functional made simple and efficient
Sabatini, R., Gorni, T., & de Gironcoli, S. (2013) · Physical Review B · doi:10.1103/physrevb.87.041108 · Cited by 717 · see citing works
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
Guidon, M., Hutter, J., & VandeVondele, J. (2010) · Journal of Chemical Theory and Computation · doi:10.1021/ct1002225 · Cited by 606 · see citing works
Advances in theory and their application within the field of zeolite chemistry
Speybroeck, V. V., Hemelsoet, K., Joos, L., Waroquier, M., Bell, R. G., & Catlow, C. R. A. (2015) · Chemical Society Reviews · doi:10.1039/c5cs00029g · Cited by 516 · see citing works
Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
Murray, É., Lee, K., & Langreth, D. C. (2009) · Journal of Chemical Theory and Computation · doi:10.1021/ct900365q · Cited by 323 · see citing works
Svelle, S., Tuma, C., Rozanska, X., Kerber, T., & Sauer, J. (2008) · Journal of the American Chemical Society · doi:10.1021/ja807695p · Cited by 311 · see citing works
Dealumination mechanisms of zeolites and extra-framework aluminum confinement
Silaghi, M.-C., Chizallet, C., Sauer, J., & Raybaud, P. (2016) · Journal of Catalysis · doi:10.1016/j.jcat.2016.04.021 · Cited by 236 · see citing works
Factors that Determine Zeolite Stability in Hot Liquid Water
Zhang, L., Chen, K., Chen, B., White, J. L., & Resasco, D. E. (2015) · Journal of the American Chemical Society · doi:10.1021/jacs.5b07398 · Cited by 208 · see citing works
Genesis and Stability of Hydronium Ions in Zeolite Channels
Wang, M., Jaegers, N. R., Lee, M., Wan, C., Hu, J. Z., Shi, H., Mei, D., Burton, S., Camaioni, D. M., Gutiérrez, O. Y., et al. (2019) · Journal of the American Chemical Society · doi:10.1021/jacs.8b07969 · Cited by 190 · see citing works
Determining the location and nearest neighbours of aluminium in zeolites with atom probe tomography
Perea, D. E., Arslan, I., Liu, J., Ristanović, Z., Kovařík, L., Arey, B. W., Lercher, J. A., Bare, S. R., & Weckhuysen, B. M. (2015) · Nature Communications · doi:10.1038/ncomms8589 · Cited by 188 · see citing works
Self-citationHansen, N., Kerber, T., Sauer, J., Bell, A. T., & Keil, F. J. (2010) · Journal of the American Chemical Society · doi:10.1021/ja102261m · Cited by 171 · see citing works
Piccini, G., Alessio, M., Sauer, J., Zhi, Y., Liu, Y., Kolvenbach, R., Jentys, A., & Lercher, J. A. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b01739 · Cited by 157 · see citing works
Pleßow, P. N., & Studt, F. (2017) · ACS Catalysis · doi:10.1021/acscatal.7b03114 · Cited by 157 · see citing works
Zeolite (In)Stability under Aqueous or Steaming Conditions
Heard, C. J., Grajciar, L., Uhlík, F., Shamzhy, M., Opanasenko, M., Čejka, J., & Nachtigall, P. (2020) · Advanced Materials · doi:10.1002/adma.202003264 · Cited by 157 · see citing works
Ben, M. D., Hutter, J., & VandeVondele, J. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct4002202 · Cited by 153 · see citing works
Ben, M. D., Hutter, J., & VandeVondele, J. (2012) · Journal of Chemical Theory and Computation · doi:10.1021/ct300531w · Cited by 150 · see citing works
Wispelaere, K. D., Wondergem, C. S., Ensing, B., Hemelsoet, K., Meijer, E. J., Weckhuysen, B. M., Speybroeck, V. V., & Ruiz-Martı́nez, J. (2016) · ACS Catalysis · doi:10.1021/acscatal.5b02139 · Cited by 146 · see citing works
Self-citationGöltl, F., Grüneis, A., Bučko, T., & Häfner, J. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4750979 · Cited by 144 · see citing works
Self-citationInfluence of Hydronium Ions in Zeolites on Sorption
Eckstein, S., Hintermeier, P. H., Zhao, R., Baráth, E., Shi, H., Liu, Y., & Lercher, J. A. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201812184 · Cited by 133 · see citing works
Bordiga, S., Regli, L., Lamberti, C., Zecchina, A., Bjørgen, M., & Lillerud, K. P. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp044324b · Cited by 130 · see citing works
Bates, J. S., Bukowski, B. C., Greeley, J., & Gounder, R. (2020) · Chemical Science · doi:10.1039/d0sc02589e · Cited by 117 · see citing works
Tuma, C., Kerber, T., & Sauer, J. (2010) · Angewandte Chemie International Edition · doi:10.1002/anie.200907015 · Cited by 112 · see citing works
Silaghi, M.-C., Chizallet, C., Petracovschi, E., Kerber, T., Sauer, J., & Raybaud, P. (2015) · ACS Catalysis · doi:10.1021/cs501474u · Cited by 108 · see citing works
Gounder, R. (2014) · Catalysis Science & Technology · doi:10.1039/c4cy00712c · Cited by 107 · see citing works
Göltl, F., Michel, C., Andrikopoulos, P. C., Love, A. M., Häfner, J., Hermans, I., & Sautet, P. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02640 · Cited by 100 · see citing works
Self-citationKinetics of Zeolite Dealumination: Insights from H-SSZ-13
Nielsen, M., Brogaard, R. Y., Falsig, H., Beato, P., Swang, O., & Svelle, S. (2015) · ACS Catalysis · doi:10.1021/acscatal.5b01496 · Cited by 93 · see citing works
Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination
Stančiaková, K., Ensing, B., Göltl, F., Bulo, R. E., & Weckhuysen, B. M. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b00307 · Cited by 91 · see citing works
Self-citationProtonation of water clusters in the cavities of acidic zeolites: (H2O)n·H-chabazite, n = 1–4
Vener, M. V., Rozanska, X., & Sauer, J. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b817905k · Cited by 81 · see citing works
Toward the Atomic Scale Simulation of Intricate Acidic Aluminosilicate Catalysts
Chizallet, C. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c01136 · Cited by 79 · see citing works
Karwacki, Ł., de Winter, D. A. M., Aramburo, L. R., Lebbink, M. N., Post, J. A., Drury, M. R., & Weckhuysen, B. M. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201006031 · Cited by 76 · see citing works
Self-citationCollective action of water molecules in zeolite dealumination
Nielsen, M., Hafreager, A., Brogaard, R. Y., De Wispelaere, K., Falsig, H., Beato, P., Van Speybroeck, V., & Svelle, S. (2019) · Catalysis Science & Technology · doi:10.1039/c9cy00624a · Cited by 76 · see citing works
Water–active site interactions in zeolites and their relevance in catalysis
Stančiaková, K., & Weckhuysen, B. M. (2021) · Trends in Chemistry · doi:10.1016/j.trechm.2021.03.004 · Cited by 72 · see citing works
Self-citationMechanistic insights into aqueous phase propanol dehydration in H‐ZSM‐5 zeolite
Mei, D., & Lercher, J. A. (2016) · AIChE Journal · doi:10.1002/aic.15517 · Cited by 68 · see citing works
Göltl, F., & Häfner, J. (2012) · The Journal of Chemical Physics · doi:10.1063/1.3676408 · Cited by 66 · see citing works
Self-citationBen, M. D., Schütt, O., Wentz, T., Peter Messmer, E., Hutter, J., & VandeVondele, J. (2014) · Computer Physics Communications · doi:10.1016/j.cpc.2014.10.021 · Cited by 64 · see citing works
Impact of Aqueous Medium on Zeolite Framework Integrity
Vjunov, A., Fulton, J. L., Camaioni, D. M., Hu, J. Z., Burton, S., Arslan, I., & Lercher, J. A. (2015) · Chemistry of Materials · doi:10.1021/acs.chemmater.5b01238 · Cited by 62 · see citing works
Göltl, F., Bhandari, S., & Mavrikakis, M. (2021) · ACS Catalysis · doi:10.1021/acscatal.1c00691 · Cited by 58 · see citing works
Self-citationGöltl, F., & Häfner, J. (2012) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2012.04.052 · Cited by 47 · see citing works
Self-citationDeveloping a Thermodynamic Model for the Interactions between Water and Cu in the Zeolite SSZ-13
Göltl, F., Love, A. M., & Hermans, I. (2017) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.7b00254 · Cited by 33 · see citing works
Self-citationGöltl, F., Conrad, S., Wolf, P., Müller, P., Love, A. M., Burt, S. P., Wheeler, J. N., Hamers, R. J., Hummer, K., Kresse, G., et al. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b01439 · Cited by 27 · see citing works
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Molecular Views on Mechanisms of Brønsted Acid-Catalyzed Reactions in Zeolites
Chizallet, C., Bouchy, C., Larmier, K., & Pirngruber, G. D. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.2c00896 · Cited by 256 · see citing works
Speybroeck, V. V., Bocus, M., Cnudde, P., & Vanduyfhuys, L. (2023) · ACS Catalysis · doi:10.1021/acscatal.3c01945 · Cited by 80 · see citing works
The future of computational catalysis
Sauer, J. (2024) · Journal of Catalysis · doi:10.1016/j.jcat.2024.115482 · Cited by 46 · see citing works
A reactive neural network framework for water-loaded acidic zeolites
Erlebach, A., Šípka, M., Saha, I., Nachtigall, P., Heard, C. J., & Grajciar, L. (2024) · Nature Communications · doi:10.1038/s41467-024-48609-2 · Cited by 47 · see citing works
“…an average over the MD trajectory) - this strong stabilization is in qualitative agreement with the static single water adsorption energies in CHA zeolite reported in the literature ranging from − 50 to almost − 100 kJmol − 1 depending on the type of exchange-correlation DFT functional adopted 61 .”
ResultDynamic evolution of Al species in the hydrothermal dealumination process of CHA zeolites
Fan, B., Zhu, D., Wang, L., Xu, S., Wei, Y., & Liu, Z. (2022) · Inorganic Chemistry Frontiers · doi:10.1039/d2qi00750a · Cited by 41 · see citing works
Mohamed, E. A., Betiha, M. A., & Negm, N. A. M. (2023) · Energy & Fuels · doi:10.1021/acs.energyfuels.2c03887 · Cited by 35 · see citing works
Mancuso, J. L., & Speybroeck, V. V. (2023) · Journal of Catalysis · doi:10.1016/j.jcat.2023.115211 · Cited by 33 · see citing works
Barbosa, J. C., Correia, D. M., Salado, M., Gonçalves, R., Ferdov, S., Bermudez, V. D. Z., Costa, C. M., & Lanceros-Méndez, S. (2022) · Advanced Engineering Materials · doi:10.1002/adem.202200849 · Cited by 22 · see citing works
Proton Dissociation and Delocalization under Stepwise Hydration of Zeolite HZSM-5
Hack, J. H., Ma, X., Chen, Y., Dombrowski, J. P., Lewis, N. H. C., Li, C., Kung, H. H., Voth, G. A., & Tokmakoff, A. (2023) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.3c03611 · Cited by 20 · see citing works
Fischer, M., & Brauer, J. (2024) · ChemistryOpen · doi:10.1002/open.202300273 · Cited by 20 · see citing works
Zeolite–Water Chemistry: Characterization Methods to Unveil Zeolite Structure
Almeida, J. N., Song, L., Askarli, S., Chung, S., & Ruiz-Martı́nez, J. (2025) · Chemistry - Methods · doi:10.1002/cmtd.202400076 · Cited by 19 · see citing works
Soldatova, N. S., Suslonov, V. V., Ivanov, D. M., Yusubov, M. S., Resnati, G., Постников, П. С., & Kukushkin, V. Y. (2022) · Crystal Growth & Design · doi:10.1021/acs.cgd.2c01090 · Cited by 19 · see citing works
Zheng, M., & Bukowski, B. C. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c01087 · Cited by 18 · see citing works
Namgung, Y., Li, Y., Kim, S., Park, H. Y., Saqlain, S., & Kim, Y. D. (2025) · Chemical Engineering Journal · doi:10.1016/j.cej.2025.160580 · Cited by 18 · see citing works
Chemically accurate predictions for water adsorption on Brønsted sites of zeolite H-MFI
Windeck, H., Berger, F., & Sauer, J. (2024) · Physical Chemistry Chemical Physics · doi:10.1039/d4cp02851a · Cited by 14 · see citing works
Youn, Y., Yoon, S., Kim, T., Hong, S. K., & Cho, K. (2024) · Journal of Energy Storage · doi:10.1016/j.est.2024.111805 · Cited by 14 · see citing works
Prabhu, M. K., Louwen, J. N., Vogt, E. T. C., & Groot, I. M. N. (2025) · Catalysis Letters · doi:10.1007/s10562-025-04953-6 · Cited by 12 · see citing works
Self-citationChen, W., Tarach, K. A., Góra‐Marek, K., & Zheng, A. (2024) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2024.124306 · Cited by 10 · see citing works
Zeo-1, a computational data set of zeolite structures
Komissarov, L., & Verstraelen, T. (2022) · Scientific Data · doi:10.1038/s41597-022-01160-5 · Cited by 10 · see citing works
Morton, K. S. C., O’Malley, A. J., & Armstrong, J. (2025) · RSC Sustainability · doi:10.1039/d5su00024f · Cited by 7 · see citing works
Mitro, S. K., Brauer, J., & Fischer, M. (2025) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5c05270 · Cited by 6 · see citing works
Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2022) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9 · Cited by 6 · see citing works
Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2023) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9-v3 · Cited by 6 · see citing works
Zheng, M., Orr, L., & Bukowski, B. C. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c04133 · Cited by 4 · see citing works
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites
Windeck, H., Willimetz, D., Erlebach, A., Heard, C. J., Grajciar, L., Berger, F., & Sauer, J. (2026) · The Journal of Physical Chemistry Letters · doi:10.1021/acs.jpclett.5c03794 · Cited by 4 · see citing works
Zasada, F., Pietrzyk, P., Radoń, M., & Sojka, Z. (2025) · Chemical Society Reviews · doi:10.1039/d5cs00346f · Cited by 3 · see citing works
Jarngal, P., Jackson, B. A., Yuk, S. F., Zhang, D., Lee, M.-S., Menziani, M. C., Glezakou, V., Rousseau, R. J., & Piccini, G. (2025) · Journal of Catalysis · doi:10.1016/j.jcat.2025.116658 · Cited by 3 · see citing works
Balancing accuracy and efficiency in density functional theory studies of SiO 2 polymorphs
Fischer, M. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp04069h · Cited by 2 · see citing works
Saha, I., Erlebach, A., Nachtigall, P., Heard, C. J., & Grajciar, L. (2023) · ChemRxiv · doi:10.26434/chemrxiv-2022-d1sj9-v2
Grajales-González, E., van Duin, A. C. T., & Sarathy, S. M. (2025) · Physical Chemistry Chemical Physics · doi:10.1039/d5cp02704g
Hybrid QM:QM method for chemically accurate adsorption thermodynamics and isotherms
Sillar, K. (2026) · Elsevier eBooks · doi:10.1016/b978-0-443-26596-9.00007-7
Jin, X., Xie, J., Ding, Z. W. Y., Li, Z., Wang, X., Gao, X., & Gu, X. (2026) · Journal of Membrane Science · doi:10.1016/j.memsci.2026.125520
Wilson, W. N., Lane, J. M., Humphreys, W., Bharadwaj, V. S., & Rai, N. (2026) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5c07956
How Accurate Is DFT for Alkanes and Water Adsorbed in Acidic Zeolites?
Windeck, H., Berger, F., Brandenburg, J. G., & Sauer, J. (2026) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6c03324
Małecka, M. A., Matus, K., Ptak, M., Szymański, D., & Woźniak, P. (2026) · Microporous and Mesoporous Materials · doi:10.1016/j.micromeso.2026.114396
- Authors
- Stanciakova, K., Louwen, J. N., Weckhuysen, B. M., Bulo, R. E., & Göltl, F.
- Affiliations
- Inorganic Chemistry and Catalysis Group, Debye Institute for Nanomaterials Science Utrecht University, Universiteitsweg 99, 3584 CG Utrecht, The Netherlands
- Albemarle (Netherlands) (NL)
- Utrecht University (NL)
- University of Arizona (US)
- Corresponding author
- Göltl, Florian
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2021-09-08
- Volume
- 125
- Issue
- 37
- Pages
- 20261-20274
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W3198191575
- Cited by
- 35
- References
- 68
- Citations by year
- 2026: 6 · 2025: 10 · 2024: 7 · 2023: 7 · 2022: 5
- FWCI
- 2.07
- Type
- journal article
- Language
- en
- Open access
- green
- dspace.library.uu.nl
- Licence
- Locations
- The Journal of Physical Chemistry C (publishedVersion)
- Utrecht University Repository (Utrecht University) (submittedVersion, other-oa)
- Utrecht University Repository (Utrecht University) (submittedVersion)
- Funders
- Ministerie van Onderwijs, Cultuur en Wetenschap
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Inorganic Chemistry › Zeolite Catalysis and Synthesis
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
- Keywords
- water adsorption, chabazite, SSZ-13, density functional accuracy, dispersion correction, random phase approximation, MP2, adsorption energy, zeolite hydrophobicity, protonation sites, all-silica zeolites
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
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