Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties
EF Oliveira and LD Machado and RH Baughman and DS Galvao, COMPUTATIONAL MATERIALS SCIENCE, 182, 109781 (2020).
Zeolite-templated carbons (ZTC) are structures synthesized via chemical vapor deposition of precursors inside sacrificial zeolites, with diverse applications. In spite of the interest in ZTC, little is known regarding their mechanical properties. Here, we investigate the thermal and mechanical behaviors of three-dimensional beta zeolite-templated carbon nanotube networks (BZCN). These networks are topologically generated by inserting carbon nanotubes (CNTs) into zeolite channels and connecting them using X-type junctions. We considered two cases, one with the tubes filling all zeolite channels (HD-BZCN) and the other with just partial filling (LD-BZCN). Fully atomistic reactive molecular dynamics (MD) simulations show that the networks exhibit high thermal stability (up to 1000 K). When compressed, the structures can withstand very large strains without fracturing (> 50% for HD-BZCN and > 70% for LD-BZCN). LD-BZCN can be stretched over 100% without fracturing.
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