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Oxygen Functionalization of Hexagonal Boron Nitride on Ni(111)
Author(s) -
Späth Florian,
Soni Himadri R.,
Steinhauer Johann,
Düll Fabian,
Bauer Udo,
Bachmann Phillip,
Hieringer Wolfgang,
Görling Andreas,
Steinrück HansPeter,
Papp Christian
Publication year - 2019
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201901504
Subject(s) - x ray photoelectron spectroscopy , desorption , oxygen , adsorption , surface modification , chemistry , binding energy , boron nitride , density functional theory , covalent bond , photochemistry , materials science , computational chemistry , chemical engineering , organic chemistry , atomic physics , physics , engineering
The interaction of single‐layer hexagonal boron nitride (h‐BN) on Ni(111) with molecular oxygen from a supersonic molecular beam led to a covalently bonded molecular oxygen species, which was identified as being between a superoxide and a peroxide. This is a rare example of an activated adsorption process leading to a molecular adsorbate. The amount of oxygen functionalization depended on the kinetic energy of the molecular beam. For a kinetic energy of 0.7 eV, an oxygen coverage of 0.4 ML was found. Near‐edge X‐ray adsorption fine structure (NEXAFS) spectroscopy revealed a stronger bond of h‐BN to the Ni(111) substrate in the presence of the covalently bound oxygen species. Oxygen adsorption also led to a shift of the valence bands to lower binding energies. Subsequent temperature‐programmed X‐ray photoelectron spectroscopy revealed that the oxygen boron bonds are stable up to approximately 580 K, when desorption, and simultaneously, etching of h‐BN set in. The experimental results were substantiated by density functional theory calculations, which provided insight to the adsorption geometry, the adsorption energy and the reaction pathway.