Efrem Braun¹, Yongjin Lee^2,3, Seyed Mohamad Moosavi², Senja Barthel², Rocio Mercado⁴, Igor A. Baburin⁵, Davide M. Proserpio^6,7, Berend Smit^1,2*

1 Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720, United States

2 Laboratory of Molecular Simulation, Institut des Sciences et Ingénierie Chimiques, Valais, Ecole Polytechnique Fédérale de Lausanne (EPFL), Rue de l’Industrie 17, CH-1951 Sion, Switzerland

3 School of Physical Science and Technology, ShanghaiTech Universityi, Shanghai 201210, China

4 Departmenti of Chemistry, University of California, Berkeley, CA94720

5 Theoretische Chemie, Technische Universitat Dresden, 01062 Dresden, Germany

6 Dipartimento di Chimica, Universita degli Studi di Milano, 20133 Milano, Italy

7 Samara Center for Theoretical Materials Science (SCTMS), Samara State Technical University, Samara 443100, Russia

* Corresponding authors emails: berend.smit@epfl.ch

DOI10.24435/materialscloud:2018.0013/v1 [version v1]

Publication date: Jul 31, 2018

How to cite this record

Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, Berend Smit, Generating carbon schwarzites via zeolite-templating, Materials Cloud Archive 2018.0013/v1 (2018), https://doi.org/10.24435/materialscloud:2018.0013/v1

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
InputFiles.tar.gz MD5md5:465e363db751c17fa896feb4147f1dad	10.1 MiB	Input files for simulations and topological analysis in LAMMPS, CP2K, ToposPro and SurfaceEvolver.
structure-files.tar.gz MD5md5:6e0abcfaf67c74631df4f821eaf5909e	721.0 KiB	All the predicted ZTCs in this study in the .cif file format.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

schwarzites carbon materials ZTC TPMS MARVEL