CO2 reduction

Introduction

This example is mainly about CO2 reduction on the surface of Cu-doped Au, contributed by the developers of the project.

Inputs

The content of input file is as follow:

StrucInfo:
  struct:
    element: Au
    lattice_type: fcc
    lattice_constant: 4.16
    facet: ['111']
    dope:
        Cu: ['0']

Model:
  ads:
    - [s: 'O[C][O]',1]
    - [s: '[O][CH][O]',1]
    - [s: 'O[C]O',1]
    - [s: '[CH2]O',1]
    - [s: '[CH][O]',1]
    - [s: '[CH]O',1]

In the directory where the yaml file is located, use the command line to enter htmat ads to generate 24 vasp structure files.

Results

O[C][O] adsorption on Au (111) substrate are construct with 4 configurations!

[O][CH][O] adsorption on Au (111) substrate are construct with 4 configurations!

O[C]O adsorption on Au (111) substrate are construct with 4 configurations!

[CH2]O adsorption on Au (111) substrate are construct with 4 configurations!

[CH][O] adsorption on Au (111) substrate are construct with 4 configurations!

[CH]O adsorption on Au (111) substrate are construct with 4 configurations!

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

Five of these visualizations are shown here
- CH2O
- CH2O2
- CH3O
- CHO
- CHO2