Computational Study On Dry Reforming Reactions Over Pt/TiO2 Catalysts

Platinum clusters are potential catalysts for dry reforming reactions between carbon dioxide and methane to form syngas. In this work, titanium anatase (101) and rutile (110) are chosen as supports for platinum nanoclusters. We investigate the adsorption and reaction between CO₂ and CH₄, and its molecular fragments, on TiO₂-supported Pt, using first-principles calculations based on the density functional theory approach. The interaction between the metal nanocluster and the metal oxide substrate are analyzed and used to predict the effect of the photocatalytic substrate on CO₂ dissociation rates.