Structure-Reactivity Relationship of Ptn (n=1,3,7) Nanoparticles Supported on (5,5) CNT: An Ab Initio Study

The reactivity and structure of several platinum nanoparticles adsorbed on a (5,5) CNT have been studied on the basis of DFT. Changes in the materials reactivity due to charge redistribution and chemical and geometrical factors were observed. Additionally, we have investigated the nanoparticles reactivity for water dissociation and found a competing behavior between the particle structure and charge accumulation, which influences the decrease in the activation energies of the process and provides a deeper understanding of the reaction path and the material behavior as well.

Automated summary

The reactivity and structure of platinum nanoparticles on a CNT have been studied using DFT. Changes in reactivity due to charge redistribution and geometrical factors were observed, and a competitive behavior between particle structure and charge accumulation in water dissociation was found.