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