biostudies-literatureRafsanjani-Abbasi AAustrian Science Fund FWFH2020 Marie Sklodowska-Curie ActionsEuropean Research Council26920-26927https://www.ebi.ac.uk/biostudies/studies/S-EPMC11447906biostudies-literatureUnknown18(39)Determining the local coordination of the active site is a prerequisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems and much emphasis is placed on density functional theory computations based on idealized low-index surfaces of the support. In this work, we investigate how Pt atoms bind to the (11̅02) facet of α-Fe₂O₃; a common support material in SACs. Using a combination of scanning tunneling microscopy, X-ray photoelectron spectroscopy, and an extensive computational evolutionary search, we find that Pt atoms significantly reconfigure the support lattice to facilitate a pseudolinear coordination to surface oxygen atoms. Despite breaking three surface Fe-O bonds, this geometry is favored bACS nanoDigging Its Own Site: Linear Coordination Stabilizes a Pt<sub>1</sub>/Fe<sub>2</sub>O<sub>3</sub> Single-Atom Catalyst.PMC1144790686462810.55776/F81101103731Franchini CFranceschi GRiva MBuchner FParkinson GSLewis FJRheinfrank ESchmid MMadsen GKHSombut PBirschitzky VEder MRafsanjani-Abbasi APuntscher LKraushofer FPavelec JMeier MDiebold UfalseDigging Its Own Site: Linear Coordination Stabilizes a Pt<sub>1</sub>/Fe<sub>2</sub>O<sub>3</sub> Single-Atom Catalyst.Determining the local coordination of the active site is a prerequisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems and much emphasis is placed on density functional theory computations based on idealized low-index surfaces of the support. In this work, we investigate how Pt atoms bind to the (11̅02) facet of α-Fe₂O₃; a common support material in SACs. Using a combination of scanning tunneling microscopy, X-ray photoelectron spectroscopy, and an extensive computational evolutionary search, we find that Pt atoms significantly reconfigure the support lattice to facilitate a pseudolinear coordination to surface oxygen atoms. Despite breaking three surface Fe-O bonds, this geometry is favored b2024-01-01T00:00:00Z2024 Oct2025-04-04T02:30:31.601Z2025-04-04T02:30:31.601ZS-EPMC114479063929306310.1021/acsnano.4c08781