Graphdiyne as a Promising Substrate for Stabilizing Pt Nanoparticle Catalyst

TL;DR

This study demonstrates that graphdiyne, with its porous structure and high adsorption capacity, effectively stabilizes Pt nanoparticles, preventing aggregation and enhancing catalytic activity for fuel cell applications.

Contribution

The paper introduces graphdiyne as a novel substrate for Pt nanoparticles, showing its superior ability to prevent migration and aggregation compared to graphene through multiscale simulations.

Findings

Graphdiyne exhibits higher adsorption energy for Pt nanoparticles than graphene.

Graphdiyne prevents Pt nanoparticle migration and aggregation.

Potential for improved oxygen reduction catalysis in fuel cells.

Abstract

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.