SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 76: Poster Session VI: Supported nanoclusters: structure, reactions, catalysis
O 76.4: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
Systematic first-principles investigation of support effects for coinage metals on alkaline earth oxides — •Kyeonghyeon Nam1, Julius Hornung2, Christoph Scheurer1, and Karsten Reuter1 — 1Fritz Haber Institute of the Max Planck Society — 2Technical University of Munich
Reaching an atomic-scale understanding of metal-support effects is a long-standing and still elusive goal of catalysis research. One avenue to disentangle the intricate interference of geometric and electronic effects is to engage in trend studies over structurally similar systems. To this end, we perform a systematic density-functional theory study of alkaline earth oxide (MgO, CaO, SrO, BaO) supported Cu and Ag thin films. Considering CO and hydroxyl adsorption at various surface sites, we compute adsorption energies with and without geometric optimization and correlate this data with electronic structure properties like Löwdin charges and interfacial energetics like adhesion energies. Metal doping of the oxide supports with Mo in varying positions was analyzed in an effort to expand our understanding of metal-support interactions and the critical parameters that determine catalyst activity and stability [1]. Our results indicate that oxide supports with heavier cations (SrO, BaO) favor the formation of Cu agglomerates in the presence of CO adsorbates, while such drastic rearrangements are not observed for oxides with lighter cations (MgO, CaO).
[1] X. Shao et al., Angew. Chem. Int. Ed. 50, 11525 (2011).