Modeling symmetric and defect-free carbon schwarzites into various zeolite templates

ORAL

Abstract

Recently, a process has been proposed for generating negatively-curved carbon schwarzites via zeolite-templating [1]. However, the proposed process leads to atomistic models which are not very symmetric and often rather defective. In the present work, an improved generation approach is developed, by imposing symmetry constraints, which systematically leads to defect-free, hence more stable, schwarzites. The stability of the newly predicted symmetric schwarzites is also compared to that of other carbon nanostructures (in particular carbon nanotubes — CNTs), which could also be accommodated within the same templates. Our results suggest that only a few of these (such as FAU, SBT and SBS) can fit schwarzites more stable than CNTs. Our predictions could help experimentalists in the crucial choice of the template for the challenging synthesis of schwarzites. Furthermore, being highly symmetric and stable phases, the models could also be synthesized by means of other experimental procedures. In this talk, I will present the results published in reference [2].



[1] E. Braun et al., Proc. Natl. Acad. Sci. 115 (2018) E8116–E8124

[2] E. Marazzi et al., Carbon 215 (2023) 118385

* European Union's Horizon 2020 Research Project and Innovation Program — Graphene Flagship Core3 (N◦ 881603), from the Flag-Era JTC projects ''TATTOOS'' (N◦ R.8010.19) and ''MINERVA'' (N◦ R.8006.21); the Fédération Wallonie-Bruxelles through the ARC project ''DREAMS'' (N◦ 21/26-116) and the EOS project ''CONNECT'' (N◦ 40007563); the Belgium F.R.S.-FNRS through the research project ''Moiré'' (N◦ T.029.22F). CISM supercomputing facilities of UCLouvain and the CÉCI consortium funded by F.R.S.-FNRS of Belgium (N◦ 2.5020.11)

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Publication: Enrico Marazzi, Ali Ghojavand, Jérémie Pirard, Guido Petretto, Jean-Christophe Charlier and Gian-Marco Rignanese, Modeling symmetric and defect-free carbon schwarzites into various zeolite templates, Carbon 215 (2023) 118385

Presenters

  • Enrico Marazzi

    Université catholique de Louvain

Authors

  • Enrico Marazzi

    Université catholique de Louvain

  • Ali Ghojavand

    University of Antwerp

  • Jérémie Pirard

    Université catholique de Louvain

  • Guido Petretto

    Université catholique de Louvain

  • Gian-Marco Rignanese

    Universite catholique de Louvain

  • Jean-Christophe Charlier

    Université catholique de Louvain