ACAT: Alloy Catalysis Automated Toolkit — ACAT 1.0.0 documentation

# ACAT: Alloy Catalysis Automated Toolkit

Welcome to ACAT documentation!

ACAT is a Python package for atomistic modelling of metal / alloy catalysts used in heterogeneous catalysis. The package is based on automatic identifications of adsorption sites and adsorbate coverages on surface slabs and nanoparticles. Synergized with ASE, ACAT provides useful tools for building atomistic models of alloy catalysts with and without adsorbates. The goal is to automate workflows so that the structure generations can be readily adapted in a global optimization.

ACAT has been developed by Shuang Han at the Section of Atomic Scale Materials Modelling, Department of Energy Conversion and Storage, Technical University of Denmark (DTU) in Lyngby, Denmark. The development is hosted on gitlab.

# Contents

- Installation
  - Installing via pip
  - Cloning the repository
  - Requirements
- Base modules
  - Adsorption sites
  - Adsorbate coverage
- Building things
  - Operate adsorbate
  - Generate adsorbate overlayer patterns
  - Generate alloy chemical orderings
- Genetic algorithm
  - Optimize adsorbate overlayer pattern
  - Symmetry-constrained genetic algorithm for nanoalloys
- Other utilities
- Notes

# Gallery

Various shapes and facets of nanoparticles identified by ACAT:

All symmetry-inequivalent adsorptions sites (in red) identified by ACAT on truncated octahedron (top left), fcc(311) surface (top right), hcp(10-10) surface (bottom left) and bcc(110) surface (bottom right):

Well-defined ordered adsorbate overlayer patterns for various surfaces and nanoparticles generated by ACAT:

# Acknowledgement

The ACAT code is developed as part of the project BIKE: BImetallic catalysts Knowledge-based development for Energy applications. The BIKE project has received funding from the European Union’s Horizon 2020 Research and Innovation programme under the Marie Skłodowska-Curie Action – International Training Network (MSCA-ITN), grant agreement 813748

# Indices and tables

- Index

- Module Index