Surface Buckling and Subsurface Oxygen: Atomistic Insights into the Surface Oxidation of Pt(111)

Donato Fantauzzi, Jonathan E. Mueller, Lehel Sabo, Adri C.T. Van Duin, Timo Jacob

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

Platinum is a catalyst of choice in scientific investigations and technological applications, which are both often carried out in the presence of oxygen. Thus, a fundamental understanding of platinum's (electro)catalytic behavior requires a detailed knowledge of the structure and degree of oxidation of platinum surfaces in operando. ReaxFF reactive force field calculations of the surface energies for structures with up to one monolayer of oxygen on Pt(111) reveal four stable surface phases characterized by pure adsorbate, high- and low-coverage buckled, and subsurface-oxygen structures, respectively. These structures and temperature programmed desorption (TPD) spectra simulated from them compare favorably with and complement published scanning tunneling microscopy (STM) and TPD experiments. The surface buckling and subsurface oxygen observed here influence the surface oxidation process, and are expected to impact the (electro)catalytic properties of partially oxidized Pt(111) surfaces. The surface oxidation of Pt(111) with up to one monolayer of oxygen involves four stable surface phases characterized by pure adsorbate, high- and low-coverage buckled, and subsurface-oxygen structures, as revealed by a ReaxFF reactive force field study. Surface buckling and subsurface oxygen are not only key structural motifs in the surface oxidation process but are also expected to impact the (electro)catalytic behavior of Pt(111).

Original languageEnglish (US)
Pages (from-to)2797-2802
Number of pages6
JournalChemPhysChem
Volume16
Issue number13
DOIs
StatePublished - Sep 1 2015

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Physical and Theoretical Chemistry

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