Digging Its Own Site: Linear Coordination Stabilizes a Pt₁/Fe₂O₃ Single-Atom Catalyst.

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-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 b

SUBMITTER: Rafsanjani-Abbasi A 

PROVIDER: S-EPMC11447906 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature