Propene adsorption on gold–palladium nanoalloys supported on bundle nanotubes

Abstract

Propene adsorption on (Pd–Au)_N nanoalloys supported on carbon nanotube (CNT) bundles has been investigated using molecular dynamics (MD) simulations at 300 K. We have examined many of the possible effects, including the effects of the nanocluster size, cluster mole fraction, CNT bundle diameter, CNT bundle chirality, and effect of the different supports (such as graphene, BNNT bundle, and SiCNT bundle) on the thermodynamic, structural, and dynamic properties of propene adsorption on the deposited nanoalloys. Our results indicate that the nanocluster size and mole fraction have greater influence on the adsorption phenomena. The results also show that the smaller nanoclusters with a greater molar fraction of Pd supported on smaller CNT bundles have more coverage, higher enthalpy changes of adsorption, greater cluster-nanotube radial distribution functions (RDFs), and smaller self-diffusion coefficients than the other clusters. Our results also indicate that the chirality of the CNT bundle has a small effect on the different properties. The investigation of support effect shows that the following trend: graphene < CNT < BNNT < SiCNT exists for the adsorption coverage, enthalpy changes, RDF values, but the reverse trend exists for the self-diffusion coefficients of the nanoclusters.