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Isolated Pd Sites on the Intermetallic PdGa(111) and PdGa(equation imageequation imageequation image) Model Catalyst Surfaces


  • This work was supported by the Swiss National Science Foundation under the contract 200021-129511. We kindly acknowledge D. Rosenthal, R. Schlögl (FHI Berlin), and Y. Grin (MPI Dresden) for fruitful discussions, and the Swiss Supercomputing Center (CSCS) for computational resources.


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Scratching the surface: The high selectivity of PdGa catalysts towards the partial hydrogenation of acetylene was previously attributed to the separation of Pd atomic sites at the surfaces. The atomic structures of PdGa surfaces are determined by means of a combined experimental and computational approach, allowing investigation of the catalytic dissociation of hydrogen. The two opposite (111) and equation image surfaces show a very different arrangement of catalytic centers.