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Fan Wang

Surface structure, stability and activity of molybdenum carbides supported transition metal catalysts

Universität Rostock, 2021

https://doi.org/10.18453/rosdok_id00003363

Abstract: The central point of this dissertation is a computational investigation into the structure, stability, and activity of transition metals (Fe, Co, Ni, Cu, Pd and Pt) supported on the different terminations of the hexagonal ß-Mo2C and cubic-δ-MoC phases. It is found that the structure and stability of supported catalysts are determined by the nature of the transition metals and their interaction with the carbide surfaces and are dependent on the metal loading; and this in turn determines the activity of the catalytic reactions.

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