▎ 摘　　要

We studied catalytic performance, particularly tolerance against CO poisoning and particle migration, of Pt nanoparticles dispersed on graphene using ab initio calculations. It was shown that the binding of Pt nanoparticles to graphene and the molecular adsorption on Pt can be controlled by introducing defects on graphene. Pt d-band center is a key parameter that is tailored by such defect formation. It is observed that the binding energy difference between H-2 and CO is well correlated with the d-band center, whereas individual H-2 and CO binding energies are not. Relative occupation ratio of H-2 on Pt in a CO environment showed that Pt nanoparticles can tolerate CO more than does bulk Pt when the particles are deposited on nitrogen-doped graphene.