A Theoretical Study on the Structural Evolution and Stability of PtxCuy Heteronuclear Clusters Supported on t-ZrO2(101) Surface

Key Points

• This research aims to investigate the structural evolution and stability of PtCu heteronuclear clusters supported on t-ZrO2.
• Theoretical modeling of PtCu heteronuclear clusters
• Simulations on the structural properties of clusters
• Analysis of catalytic performance in propane dehydrogenation and CO2 activation
• Anticipated high catalytic performance for CO2-mediated oxidative dehydrogenation
• Findings suggest enhanced stability for PtCu clusters on t-ZrO2
• Predicted synergy between Pt and Cu sites in promoting catalytic reactions

Abstract