Investigating Molecular Adsorption on Graphene-Supported Platinum Subnanoclusters: Insights from DFT + D3 Calculations.

ABSTRACT: Platinum (Pt) subnanoclusters have become pivotal in nanocatalysis, yet their molecular adsorption mechanisms, particularly on supported versus unsupported systems, remain poorly understood. Our study employs detailed density functional theory (DFT) calculations with D3 corrections to investigate molecular adsorption on Pt subnanoclusters, focusing on CO, NO, N₂, and O₂ species. Gas-phase and graphene-supported scenarios are systematically characterized to elucidate adsorption mechanisms and catalytic potential. Gas-phase Pt _n clusters are first analyzed to identify stable configurations and assess size-dependent reactivity. Transitioning to graphene-supported Pt _n clusters, both periodic and nonperiodic models are employed to study

SUBMITTER: Felix JPC 

PROVIDER: S-EPMC11447868 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature