Abstract: “This study focuses on the catalytic decomposition of CH4 for the production of carbon nanotubes (CNTs). The decomposition of a single CH4 molecule on Ni/γ- Al2O3 catalyst surface with and without Cu was observed via ab initio calculations. The structural model was based on the transformation of metallic Ni and Cu into Ni-Cu alloy on γ- Al2O3 from experimental data. Structural relaxation and decomposition simulations were performed using Materials Studio 2016 DMol3 with the Local Density Approximation – Vosko-Wilk-Nusair (LDA-VWM) exchange correlation functional, Gaussian double zeta plus polarization function basis set (DNP) at 2x2x1 k-point calculation and orbital cut-off of 3.5 Å, with simulation parameters: T = 1300K, time step = 1.9 fs (78.5 a.u.), simulation time of 0.38 ps, with canonical NVT (constant amount (N), volume (V) and temperature (T)) thermodynamic ensemble and Generalized Gaussian Moment (GGM) thermostat. Simulation data suggest lower C deposition at 1:1 Ni-Cu. Simula”

Keywords: ab initio, alumina, carbon nanotubes, methane decomposition, molecular dynamics, nickel-copper