Oxygen Functionalization of Hexagonal Boron Nitride on Ni(111) |
| |
Authors: | Dr. Florian Späth Dr. Himadri R. Soni Johann Steinhauer Fabian Düll Dr. Udo Bauer Phillip Bachmann Dr. Wolfgang Hieringer Prof. Dr. Andreas Görling Prof. Dr. Hans-Peter Steinrück Dr. Christian Papp |
| |
Affiliation: | 1. Lehrstuhl für Physikalische Chemie II, Friedrich-Alexander-Universität Erlangen-Nürnberg, Egerlandstr. 3, 91058 Erlangen, Germany;2. Lehrstuhl für Theoretische Chemie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Egerlandstraße 3, 91058 Erlangen, Germany |
| |
Abstract: | 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. |
| |
Keywords: | adsorption boron nitride density functional theory oxygen functionalization photoelectron spectroscopy |
|
|