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

Autor(es)

Oliveira, Eliezer F. ^{[1, 2, 3]} ; Machado, Leonardo D. ^[4] ; Baughman, Ray H. ^[5] ; Galvao, Douglas S. ^{[2, 3]}

Afiliação do(s) autor(es)

^[1] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 - USA

^[2] Univ Estadual Campinas, Gleb Wataghin Inst Phys, Grp Organ Solids & New Mat GSONM, UNICAMP, Campinas, SP - Brazil

^[3] Univ Estadual Campinas, Ctr Computat Engn & Sci CCES, UNICAMP, Campinas, SP - Brazil

^[4] Fed Univ Rio Grande do Norte UFRN, Dept Theoret & Expt Phys, Natal, RN - Brazil

^[5] Univ Texas Dallas, Alan G MacDiarmid NanoTech Inst, Dallas, TX 75080 - USA

• Tipo de documento: Artigo Científico
• Fonte: COMPUTATIONAL MATERIALS SCIENCE; v. 182, SEP 2020.
• Citações Web of Science: 0

Resumo

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. (AU)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Linha de fomento: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 16/18499-0 - Investigação de propriedades estruturais, mecânicas e funcionais de nanoestruturas de carbono
• Beneficiário: Eliezer Fernando de Oliveira
• Linha de fomento: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 19/07157-9 - Projetando novas estruturas 3d a partir de modelos de zeólitas para aplicações em impressão 3d
• Beneficiário: Eliezer Fernando de Oliveira
• Linha de fomento: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado