Berlin 2024 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
O: Fachverband Oberflächenphysik
O 8: Surface Reactions
O 8.7: Vortrag
Montag, 18. März 2024, 12:00–12:15, MA 141
Unfolding Chemical Diversity in ORR Catalysts: A DFT Study on Experimentally-Inspired Bimetallic-Organic Monolayers — •Juan Manuel Lombardi1,2, Doris Grumelli3, Rico Gutzler4, Fabio Heriberto Busnengo1, and Paula Abufager1 — 1IFIR, Rosario, Argentina — 2Fritz-Haber-Institut der MPG, Berlin — 3INIFTA, La Plata, Argentina — 4MPI for Solid State Research, Stuttgart
In the quest for more efficient catalysts for the oxygen reduction reaction (ORR), the synergy between metallic and organic components presents a promising avenue for catalytic innovation. We focus on self-assembled monolayers (SAM) of FeTPyP on Au(111) and their bimetallic-organic counterpart, the metal-organic coordination network (MOCN) FeTPyP+Co complex on Au(111), which is experimentally prepared through Co atom sublimation. Using Density Functional Theory (DFT), this study elucidates the intricate electronic behavior of the active metal sites in these systems and their mechanistic roles in ORR. We find that the FeTPyP+Co complex on Au(111) achieves a more balanced adsorption of ORR intermediates, owing to a more diverse electronic environment induced by the bimetallic interaction within the metal-organic framework. This study not only widens the spectrum of chemical landscapes for ORR catalysts but also establishes a theoretical basis that could inspire the proposal and conceptual development of novel catalysts.