Dresden 2026 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 88: Catalysis and surface reactions III
O 88.11: Vortrag
Donnerstag, 12. März 2026, 17:30–17:45, TRE/MATH
Surface Modifications in Complex Mixed Oxide Activation for the Selective Oxidation of Hydrocarbons — •Kyeonghyeon Nam1, L. Masliuk1, T. Jones1, Y. Song1, A. Trunschke1, R. Schlögl1, T. Lunkenbein1,2, K. Reuter1, and C. Scheuer1 — 1Fritz-Haber-Institut der MPG, Berlin — 2Universität Bayreuth
Calcination (thermal activation) is crucial for metal-oxide catalysts, enhancing activity and durability by preparing surface morphology and active sites. However, thermal treatment also induces dynamic surface changes, such as defect formation, reconstruction, and grain reorientation, complicating the continuous monitoring of a catalyst’s surface. Here, identical-location STEM imaging of a ternary M1 (Mo,V)Ox catalyst reveals that the (hk0) surface undergoes pronounced modification under calcination and oxidative dehydrogenation (ODH) conditions. The surface evolution is modeled using machine learning force fields. Molecular dynamics (MD) simulations reproduce the reconstruction of extended M1 regions from MoO2-like motifs, as well as mass transport within the pentagonal motif that further activates the catalyst. Experimentally observed catalytic activity changes can be assigned to the presence of highly charged surface metal centers via DFTB Mulliken charge analysis. These surface transformations strongly influence the catalytic properties of ternary M1 catalysts, suggesting potential applications in improving catalytic performance through controlled surface modifications.
Keywords: Thermal activation; M1; Mixed oxide; Surface modification