Ab initio molecular dynamics thermal decomposition of methane on Ni-Cu/γ-Al2O3 catalysts for CNT production: Effect of Cu promoter

• Main Authors: Bernardo, Gian Paolo O., Abella, Leonila C., Auresenia, Joseph L., Hinode, Hirofumi
• Format: text
• Published: Animo Repository 2017
• Subjects: Aluminum oxide; Carbon nanotubes; Methane; Molecular dynamics; Chemical Engineering
• Online Access: https://animorepository.dlsu.edu.ph/faculty_research/1240; https://animorepository.dlsu.edu.ph/context/faculty_research/article/2239/type/native/viewcontent
• Institution: De La Salle University

The decomposition of a single CH4 molecule on the surface of Ni-Cu/γ-Al2O3 catalyst with 1:0, 1:1, and 0:1 Ni-Cu molar ratios for carbon nanotubes (CNT) production was investigated via ab initio molecular dynamics (AIMD) simulations with supporting empirical data. The simulation model was based on t...