{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Rafsanjani-Abbasi A"],"funding":["Austrian Science Fund FWF","H2020 Marie Sklodowska-Curie Actions","European Research Council"],"pagination":["26920-26927"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11447906"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["18(39)"],"pubmed_abstract":["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-Fe<sub>2</sub>O<sub>3</sub>; 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 b"],"journal":["ACS nano"],"pubmed_title":["Digging Its Own Site: Linear Coordination Stabilizes a Pt&lt;sub&gt;1&lt;/sub&gt;/Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; Single-Atom Catalyst."],"pmcid":["PMC11447906"],"funding_grant_id":["864628","10.55776/F81","101103731"],"pubmed_authors":["Franchini C","Franceschi G","Riva M","Buchner F","Parkinson GS","Lewis FJ","Rheinfrank E","Schmid M","Madsen GKH","Sombut P","Birschitzky V","Eder M","Rafsanjani-Abbasi A","Puntscher L","Kraushofer F","Pavelec J","Meier M","Diebold U"],"additional_accession":[]},"is_claimable":false,"name":"Digging Its Own Site: Linear Coordination Stabilizes a Pt&lt;sub&gt;1&lt;/sub&gt;/Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; Single-Atom Catalyst.","description":"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-Fe<sub>2</sub>O<sub>3</sub>; 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 b","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Oct","modification":"2025-04-04T02:30:31.601Z","creation":"2025-04-04T02:30:31.601Z"},"accession":"S-EPMC11447906","cross_references":{"pubmed":["39293063"],"doi":["10.1021/acsnano.4c08781"]}}