Three-dimensional carbon nanotube networks from beta zeolite templates: Thermal stability and mechanical properties

TL;DR

This study explores the thermal stability and mechanical resilience of 3D beta zeolite-templated carbon nanotube networks, demonstrating their robustness under high temperature and large strains through atomistic simulations.

Contribution

It introduces a novel 3D CNT network structure templated by beta zeolites and analyzes its thermal and mechanical properties using reactive MD simulations.

Findings

Networks are thermally stable up to 1000 K.

Structures withstand strains over 50-70% without fracturing.

LD-BZCN can be stretched over 100% without breaking.

Abstract

We here investigated 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.