Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation

The Journal of Physical Chemistry. a
Jacob R BoesThomas Bligaard

Abstract

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.

References

Aug 6, 2000·Acta Crystallographica. Section A, Foundations of Crystallography·R W Grosse-Kunstleve
Sep 8, 2004·Langmuir : the ACS Journal of Surfaces and Colloids·Zhao-Xu ChenNotker Rösch
Oct 11, 2011·Journal of Cheminformatics·Noel M O'BoyleGeoffrey R Hutchison
Mar 25, 2016·Current Protocols in Bioinformatics·David S Wishart
Jan 1, 2002·Journal of Research of the National Institute of Standards and Technology·Alan D Mighell

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Citations

May 30, 2019·Scientific Data·Kirsten T WintherThomas Bligaard
May 30, 2019·Scientific Data·Osman MamunThomas Bligaard
Jan 23, 2021·The Journal of Chemical Physics·Tej S ChoksiFrank Abild-Pedersen
Jun 4, 2021·Accounts of Chemical Research·Mie Andersen, Karsten Reuter
Jun 29, 2021·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Juan A Santana, Joshua Meléndez-Rivera
Jun 15, 2021·Chemical Science·Stephen C PurdyJeffrey T Miller
Feb 6, 2020·The Journal of Physical Chemistry Letters·Aarti TiwariSebastian Horch
Sep 28, 2021·Physical Chemistry Chemical Physics : PCCP·Philomena Schlexer LamoureuxFrank Abild-Pedersen

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