Graphene-based ordered framework with a diverse range of carbon polygons formed in zeolite nanochannels

Hirotomo Nishihara, Hiroyuki Fujimoto, Hiroyuki Itoi, Keita Nomura, Hideki Tanaka, Minoru T. Miyahara, Patrick A. Bonnaud, Ryuji Miura, Ai Suzuki, Naoto Miyamoto, Nozomu Hatakeyama, Akira Miyamoto, Kazutaka Ikeda, Toshiya Otomo, Takashi Kyotani

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)


With the aim of understanding three-dimensional graphene-based frameworks in detail, a realistic structure model of zeolite-templated carbon (ZTC) is constructed by using computer simulation, and its simulated physical properties are compared with experimental data. The proposed structure model provides the insight into a unique X-ray diffraction pattern of ZTC: disordered building units comprised of curved and non-stacked graphene fragments are connected along the ordered zeolite nanochannels, forming a long-range structure order derived from zeolite (111) and (220) planes. Though ZTC is one of the superporous carbons with a very large Brunauer–Emmett–Teller (BET) surface area (3935 m2 g−1), the simulation study indicates a possibility to achieve further higher BET surface area up to 4845 m2 g−1. Moreover, the presence of carbon polygons other than hexagon in graphene matrices is analyzed by a high-resolution pair distribution function obtained from neutron diffraction measurement. The comparison between experimental data and simulation suggests that ZTC framework contains a diverse range of carbon polygons such as hexagons, heptagons and octagons, while pentagons are minor. Such distribution of carbon polygons demonstrates interesting similarity between the real three-dimensional graphene-based framework and imaginary ones like Mackay crystals and carbon Schwarzites.

Original languageEnglish
Pages (from-to)854-862
Number of pages9
Publication statusPublished - 2018 Apr


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