Generating carbon schwarzites via zeolite-templating

Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, Berend Smit*

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Zeolite-templated carbons (ZTCs) comprise a relatively recent material class synthesized via the chemical vapor deposition of a carbon-containing precursor on a zeolite template, followed by the removal of the template. We have developed a theoretical framework to generate a ZTC model from any given zeolite structure, which we show can successfully predict the structure of known ZTCs. We use our method to generate a library of ZTCs from all known zeolites, to establish criteria for which zeolites can produce experimentally accessible ZTCs, and to identify over 10 ZTCs that have never before been synthesized. We show that ZTCs partition space into two disjoint labyrinths that can be described by a pair of interpenetrating nets. Since such a pair of nets also describes a triply periodic minimal surface (TPMS), our results establish the relationship between ZTCs and schwarzites-carbon materials with negative Gaussian curvature that resemble TPMSs-linking the research topics and demonstrating that schwarzites should no longer be thought of as purely hypothetical materials.

Original languageEnglish
Pages (from-to)E8116-E8124
JournalProceedings of the National Academy of Sciences of the United States of America
Volume115
Issue number35
DOIs
Publication statusPublished - 1 Jan 2018
Externally publishedYes

Funding

ACKNOWLEDGMENTS. We thank the responders on the LAMMPS mailing list for eliminating bugs in the AIREBO force field implementation (Steven J. Plimpton, Axel Kohlmeyer, Markus Hoehnerbach, Cyril Falvo, and Richard Berger were particularly helpful), Ben Slater for helpful discussions on carbon allotropes and TPMSs, and Peter Boyd for helpful discussions on crystal topology. This research was supported as part of the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0001015. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract DE-AC02-05CH11231. Y.L. thanks the ShanghaiTech University Research Startup Fund and the high-performance computing platform of ShanghaiTech University for support. S.M.M. acknowledges funding by the Deutsche Forschungsge-meinschaft (DFG, Priority Program SPP 1570). S.B. acknowledges funding by the National Center of Competence in Research (NCCR) Materials’ Revolution: Computational Design and Discovery of Novel Materials (“MARVEL”) of the Swiss National Science Foundation (SNSF). R.M. acknowledges support from an NSF Graduate Research Fellowship under Grant DGE 1106400. I.A.B. thanks the European Commission for support under the Graphene Flagship program (Contract NECT-ICT-604391). B.S. acknowledges support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant Agreement 666983, MaGic).

FundersFunder number
Deutsche Forschungsge-meinschaftSPP 1570
ShanghaiTech University Research Startup Fund
US Department of Energy
National Science FoundationDGE 1106400
Environmental Leadership Program
Office of ScienceDE-AC02-05CH11231
Basic Energy SciencesDE-SC0001015
Horizon 2020 Framework Programme666983
European Commission604391
European Research Council
Office of Energy
Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung
National Center of Competence in Research Quantum Science and Technology
ShanghaiTech University

    Keywords

    • Microporous carbon
    • Schwarzite
    • Template carbonization
    • Triply periodic minimal surface
    • Zeolite-templated carbon

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