TY - JOUR
T1 - Graphene-based ordered framework with a diverse range of carbon polygons formed in zeolite nanochannels
AU - Nishihara, Hirotomo
AU - Fujimoto, Hiroyuki
AU - Itoi, Hiroyuki
AU - Nomura, Keita
AU - Tanaka, Hideki
AU - Miyahara, Minoru T.
AU - Bonnaud, Patrick A.
AU - Miura, Ryuji
AU - Suzuki, Ai
AU - Miyamoto, Naoto
AU - Hatakeyama, Nozomu
AU - Miyamoto, Akira
AU - Ikeda, Kazutaka
AU - Otomo, Toshiya
AU - Kyotani, Takashi
PY - 2018/4
Y1 - 2018/4
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85040010353&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85040010353&partnerID=8YFLogxK
U2 - 10.1016/j.carbon.2017.12.055
DO - 10.1016/j.carbon.2017.12.055
M3 - Article
AN - SCOPUS:85040010353
VL - 129
SP - 854
EP - 862
JO - Carbon
JF - Carbon
SN - 0008-6223
ER -