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:

.. code-block::

    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

    .. image::
        image/CO2_reduction/Au_111_CH2O_0.png
        :width: 20cm

    * CH2O2

    .. image::
        image/CO2_reduction/Au_111_CH2O2_1.png
        :width: 20cm

    * CH3O

    .. image::
        image/CO2_reduction/Au_111_CH3O_3.png
        :width: 20cm

    * CHO

    .. image::
        image/CO2_reduction/Au_111_CHO_2.png
        :width: 20cm

    * CHO2

    .. image::
        image/CO2_reduction/Au_111_CHO2_2.png
        :width: 20cm