The deposition and growth mechanism of platinum on carbon nanotube carriers: molecular dynamics simulation

Molecular dynamics simulations were employed to investigate the effects of carbon nanotubes (CNTs) geometric parameters (diameter and length), CNTs temperature and Pt atoms incident energy on the deposition morphology of Pt cluster on the CNTs surfaces. The results indicate that the evolution of Pt clusters can be divided into the cluster formation, cluster agglomeration and growth, and cluster stabilization period. The Pt atoms mainly deposit at the top of CNTs, and the deposition morphology on the long CNTs surface shows smaller cluster sizes. The CNTs diameter mainly affects the largest size of Pt clusters deposited on the surface. CNTs temperature and Pt atoms incident energy mainly affect the deposition and evolution of Pt clusters on the long CNTs, whereas their influences are minor for the short CNTs, which is attributed to the limited adsorption area that restricts the spatial range of cluster growth and weakens the regulatory effect of the incident energy on the final size of Pt clusters. This study clarifies the atomic-level growth mechanism of Pt on the CNTs substrate and provides a theoretical reference for optimizing the microstructure when preparing Pt/CNTs catalysts through atomic deposition.