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Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

preprint
submitted on 06.11.2018 and posted on 08.11.2018 by Jacob Boes, Osman Mamun, Kirstin Winther, Thomas Bligaard
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.

Funding

DE-AC02-76SF00515

History

Email Address of Submitting Author

jacobboes@gmail.com

Institution

Stanford University

Country

United States

ORCID For Submitting Author

0000-0002-7303-7782

Declaration of Conflict of Interest

None

Version Notes

First submission of manuscript to the Journal of Physical Chemistry Letters.

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in The Journal of Physical Chemistry A

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