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:

.. code-block::

    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

    .. image::
        image/CO_PROX/Pt_100_OH_0.png
        :width: 20cm

    * CO2 on bridge site

    .. image::
        image/CO_PROX/Pt_100_CO2_1.png
        :width: 20cm

    * O2 on fourfold hollow site

    .. image::
        image/CO_PROX/Pt_100_O2_2.png
        :width: 20cm

    * O and H co-adsorption

    .. image::
        image/CO_PROX/Pt_100_O_H_6.png
        :width: 20cm