SKM 2023 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 82: Graphene I: Adsorption, Intercalation and Doping
O 82.4: Vortrag
Donnerstag, 30. März 2023, 15:45–16:00, GER 37
Theoretical studies of nitrogen-doped corrugated graphene on metal supports — •Ivan Abilio1 and Krisztián Palotás1,2 — 1Wigner Research Center for Physics, Budapest, Hungary — 2ELKH-SZTE Reaction Kinetics and Surface Chemistry Research Group, Szeged, Hungary
For maximizing the usability of N-doped graphene materials, the microscopic understanding of their structures (graphitic, pyridinic, pyrrolic, etc) and electronic properties at the atomic scale is crucial. Motivated by this, density functional theory calculations of N-doping configurations in corrugated graphene single layers on Ir(111) and Ru(0001) substrates were performed. Taking systematically selected N-doped graphene defect configurations, their energetic preference is found to be correlated with their atomic structure. Scanning tunneling microscopy simulations with different tip models [1] were performed, and a great variety of STM image contrasts showed a good agreement with experimental STM images. The negatively charged N atoms embedded into the corrugated graphene layer suggest single atom catalytic potential for these structures.
Financial support from NKFI OTKA 124100 & 138714, the János Bolyai Research Grant of the Hungarian Academy of Sciences (BO/292/21/11), the New National Excellence Program of the Ministry for Culture and Innovation from NKFI Fund (ÚNKP-22-5-BME-282) and the Stipendium Hungaricum Scholarship is gratefully acknowledged.
[1] G. Mándi and K. Palotás, Phys. Rev. B 91, 165406 (2015).