PROX adsorption (Pt)

Introduction

This example is mainly about adsorption of PROX reaction products and intermediate products on the surface of Pt, contributed by the developers of the project.

Inputs

The content of input file is as follow:

StrucInfo:
  struct:
    element: Pt
    lattice_type: fcc
    lattice_constant: 4.16
    facet: ['100']
    dope:
    Cu: ['0']

Model:
  ads:
    - ['OH',1]
    - ['O2',1]
    - ['H2',1]
    - ['H2O',1]
    - ['CO2',1]
    - ['CO',1]
  coads:
    - ['O','H',1,1]

In the directory where the yaml file is located, use the command line to enter htmat ads to generate 27 vasp structure files.

Results

OH adsorption on Pt (100) substrate are construct with 3 configurations!

O2 adsorption on Pt (100) substrate are construct with 3 configurations!

H2 adsorption on Pt (100) substrate are construct with 3 configurations!

H2O adsorption on Pt (100) substrate are construct with 3 configurations!

CO2 adsorption on Pt (100) substrate are construct with 3 configurations!

CO adsorption on Pt (100) substrate are construct with 3 configurations!

O and H adsorption on Pt (100) substrate are construct with 10 configurations!

27 vasp structure files are generated. The visualization results generated by VESTA are as follow:

Four of these visualizations are shown here
- OH on top site
- CO2 on bridge site
- O2 on fourfold hollow site
- O and H co-adsorption