Zeolite-templated Carbon Network: A Beta Zeolite Case Study
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MRS Advances © 2020 Materials Research Society DOI: 10.1557/adv.2020.183 RS Advances ©MRS Advances ©MRS Advances © 2020 Materials Research SocietyDOI: 10.1557/adv OI: 10.1557/adv.2019.38
Zeolite-templated Carbon Network: A Beta Zeolite Case Study Eliezer F. Oliveira1,2,3, Leonardo D. Machado4, Ray H. Baughman5, and Douglas S. Galvao1,2
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Gleb Wataghin Institute of Physics, University of Campinas (UNICAMP), Campinas, SP, Brazil Center for Computational Engineering & Sciences (CCES), University of Campinas (UNICAMP), Campinas, SP, Brazil 3 Department of Materials Science and Nanoengineering, Rice University, Houston, TX, United States 4 Department of Theoretical and Experimental Physics, Federal University of Rio Grande do Norte (UFRN), Natal, RN, Brazil 5 Alan G. MacDiarmid NanoTech Institute, The University of Texas at Dallas, Dallas, Texas, 75080-3021, United States
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ABSTRACT In this work, we report a preliminary study, based on molecular dynamics simulations, about 3D carbon nanotube networks that could be formed inside the beta zeolites. We investigated their structural stability and mechanical properties. Our results show that from all possible carbon nanotubes that can be embedded inside the channels of the beta zeolite, the one with chirality (6,0) is the most stable. Using the carbon nanotube (6,0), it is possible to build 3D structures with both all (higher density) and only partially (lower density) filled zeolite channels. Under tensile uniaxial force, the 3D low-density carbon nanotube networks are anisotropic and can be stretched along the direction in which all nanotubes are perpendicular up to 130% of strain without fracture. Also, the porosity and network stiffness can be tuned depending on the amount of carbon nanotubes filling the channels of the zeolites.
INTRODUCTION Creating new carbon-based nanostructures with different dimensionalities (0D, 1D, 2D, and 3D) is still a very active research area. In particular, carbon-based 3D structures formed from carbon nanotubes could exhibit interesting electronic and mechanical properties since some of them are determined by the topology of the nanotube arrangements [1]. This could make their properties tunable for several applications, such as gas storage, catalysis, molecular sieving, among others [2, 3]. However, the synthesis of these 3D networks from carbon nanotubes is very challenging. The most common technique used to synthesize/design 3D carbon-based structures is the 751
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use of sacrificial templates [2, 3]. In this technique, the carbon atoms are introduced into the template pores/channels via chemical vapor deposition (CVD) of carbon-containing precursors, which allow a carbon-based structure to be formed inside them. After this process, the template is sacrificed/removed [2]. However, in general, the
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