[2P01-53] Poster Presentation

[2P04] Effects of molecular adsorbates on the binding energy of Pt dimers supported on graphene

*Yuji Kunisada¹, Norihito Sakaguchi¹ (1. Faculty of Engineering, Hokkaido University)

Controlling and maintaining the size of highly dispersing ultrafine catalysts are essential for practical applications. The dynamic behaviors of agglomeration and redispersion of sub-nanometric Pt catalysts depend on atmospheres. In this study, we investigated molecular adsorbate dependence of the stability of sub-nanometric Pt catalysts. We calculated the Pt-Pt binding energy in Pt dimers with various molecular adsorbates using first-principles calculations based on density functional theory. We revealed that H₂, OH, and NO adsorption on Pt dimers does not affect the Pt-Pt binding energy. On the other hand, O₂, H₂O, CO, and N₂ adsorption decreases the Pt-Pt binding energy. For CO₂ adsorption, the Pt-Pt binding energy increases.