期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 115, 期 35, 页码 EB116-EB124出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1805062115
关键词
schwarzite; zeolite-templated carbon; triply periodic minimal surface; template carbonization; microporous carbon
资金
- Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0001015]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- ShanghaiTech University Research Startup Fund
- high-performance computing platform of ShanghaiTech University
- Deutsche Forschungsgemeinschaft (DFG) [SPP 1570]
- National Center of Competence in Research (NCCR) Materials' Revolution: Computational Design and Discovery of Novel Materials (MARVEL) of the Swiss National Science Foundation (SNSF)
- NSF [DGE 1106400]
- European Commission under the Graphene Flagship program [NECT-ICT-604391]
- European Research Council (ERC) under the European Union [666983]
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.
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