Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

Jacob R. Boes, Osman Mamun, Kirsten T. Winther, Thomas Bligaard
Year of publication: 
Journal of Physical Chemistry A

We present a methodology for graph based enumeration of surfaces and unique chemical adsorption structures bonded to those surfaces. Utilizing the graph produced from a bulk structure, we create a unique graph representation for any general slab cleave and further extend that representation to include a large variety of catalytically relevant adsorbed molecules. We also demonstrate simple geometric procedures to generate 3D initial guesses of these enumerated structures. While generally useful for generating a wide variety of structures used in computational surface science and heterogeneous catalysis, these techniques are also key to facilitating an informatics approach to the high-throughput search for more effective catalysts.

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