The determination of the structure of heterogeneous catalytic systems, under operation conditions, is a key point for a detailed understanding of the nature of active sites and for the rational design of efficient catalysts. In this lecture I will present two cases where the interaction between theory and experiments proved crucial for a successful determination of the catalyst structure. The first example deals with the surface of palladium in the conditions of acetylene partial hydrogenation, and I will show how ambient pressure XPS, combined with DFT, show that a few layers of palladium carbide are created at the catalyst surface under reaction conditions. We will then move to a small supported Pt cluster (Pt<sub>13</sub>) on alumina under hydrogen pressure. XANES and DFT prove that this small particle accommodate three times more hydrogen atoms than a flat Pt(111) termination. In addition theory predicts a restructuring of the cluster at high hydrogen coverage.

Structural characterization of catalysts: Interplay between theory and experiment

253rd National Meeting (2017)

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