Graph Theory Approach to High-Throughput Surface Adsorption Structure Generation.
J Phys Chem A
; 123(11): 2281-2285, 2019 Mar 21.
Article
em En
| MEDLINE
| ID: mdl-30802053
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.
Texto completo:
1
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2019
Tipo de documento:
Article