Catalyst Structure Optimization

Catalyst structure optimization in Python. It is applied to

• NH3 decomposition on NiPt
• Oxygen reduction reaction on Pt and Au

Dependencies

• Atomic simualtion environment : Data structures for molecular structures and file IO.
• DEAP : Used for genetic algorithm
• scikit-learn : Used for neural network
• NetworkX : Handles graph theroy tasks such as node attributes and subgraph isomorphisms.
• Zacros-Wrapper : Used to build the lattice and run KMC simulations for NH3 decomposition.

Publications

• 13. Nunez, J. Lansford, D.G. Vlachos, “Optimization of transition metal catalyst facet structure: Application to the oxygen reduction reaction” (under review)
• 13. Nunez, G. Gu., D.G. Vlachos, “Catalyst Structure Optimization using Data Driven Model Reduction” (in preparation)

Developers

• Marcel Nunez (mpnunez@udel.edu)

Documentation

Contents:

• Oxygen reduction reaction
• Optimization
• Genetic Algorithm optimization

Indices and tables

• Index
• Module Index
• Search Page