  At present, Pt nanoparticle catalysts in fuel cells suffer from aggregation
and loss of chemical activity. In this work, graphdiyne, which has natural
porous structure, was proposed as substrate with high adsorption ability to
stabilize Pt nanoparticles. Using multiscale calculations by ab initio method
and the ReaxFF potential, geometry optimizations, molecular dynamics
simulations, Metropolis Monte Carlo simulations and minimum energy paths
calculations were performed to investigate the adsorption energy and the rates
of desorption and migration of Pt nanoparticles on graphdiyne and graphene.
According to the comparison between graphdiyne and graphene, it was found that
the high adsorption ability of graphdiyne can avoid Pt nanoparticle migration
and aggregation on substrate. Then, simulations indicated the potential
catalytic ability of graphdiyne-Pt-nanoparticle system to the oxygen reduction
reaction in fuel cells. In summary, graphdiyne should be an excellent material
to replace graphite or amorphous carbon matrix for stabilizing Pt nanoparticle
catalysts.
