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

Felix, João Paulo Cerqueira; Silva, Gabriel Reynald da; Nagurniak, Glaucio R.; Dias, Alexandre C.; Orenha, Renato P.; Rêgo, Celso R. C. 1; Parreira, Renato L. T.; Guedes-Sobrinho, Diego; Piotrowski, Maurício J.
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)

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, N-2, and O-2 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 interactions with graphene substrates. Strong adsorbate interactions predominantly occur at single top sites, revealing distinct adsorption geometries and stabilization effects for specific molecules on Pt-6 clusters. Energy decomposition analysis highlights the paramount role of graphene substrates in enhancing stability and modulating cluster-adsorbate interactions. The interaction energy emerges as a critical criterion within the Sabatier principle, crucial for distinguishing between physisorption and chemisorption. ... mehr


Verlagsausgabe §
DOI: 10.5445/IR/1000175105
Veröffentlicht am 14.10.2024
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 01.10.2024
Sprache Englisch
Identifikator ISSN: 2470-1343
KITopen-ID: 1000175105
Erschienen in ACS Omega
Verlag American Chemical Society (ACS)
Band 9
Heft 39
Seiten 41067–41083
Vorab online veröffentlicht am 18.09.2024
Nachgewiesen in Scopus
Web of Science
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