.. _cubic_perovskites:

Perovskite water-splitting
==========================

We perform computational screening of around 19 000 oxides, oxynitrides,
oxysulfides, oxyfluorides, and oxyfluoronitrides in the cubic perovskite
structure with photoelectrochemical cell applications in mind.

.. container:: article

    Castelli, I. E., Landis, D. D., Thygesen, K. S., Dahl, S.,
    Chorkendorff, I., Jaramillo, T. F., and Jacobsen, K. W.

    `New cubic perovskites for one- and two-photon water splitting using the
    computational materials repository.`__

    Energy Environ. Sci. 5, 9034.

    __ http://dx.doi.org/10.1039/C2EE22341D

.. container:: article

    Castelli, I. E., Olsen, T., Datta, S., Landis, D. D., Dahl, S.,
    Thygesen, K. S., and Jacobsen, K. W.

    `Computational screening of perovskite metal oxides for optimal solar
    light capture.`__

    Energy Environ. Sci. 5, 5814.

    __ http://dx.doi.org/10.1039/C1EE02717D

.. container:: article

    Castelli, I. E., Thygesen, K. S., and Jacobsen, K. W.

    `Calculated Pourbaix Diagrams of Cubic Perovskites for Water
    Splitting: Stability Against Corrosion.`__

    Topics in Catalysis 57, 265.

    __ http://dx.doi.org/10.1007/s11244-013-0181-4

* :download:`Download raw data <cubic_perovskites.db>`
* `Browse data <https://cmrdb.fysik.dtu.dk/cubic_perovskites>`_


Key-value pairs
---------------

.. csv-table::
    :file: keytable.csv
    :header-rows: 1
    :widths: 3 10 1


ABO3 candidates for water splitting
-----------------------------------

.. literalinclude:: abo3.py

The 10 candidates are:

.. csv-table::
    :file: abo3.csv
    :header-rows: 1

Here are the band gaps:

.. image:: abo3.svg

.. literalinclude:: abo3fig.py

The stability of a material with respect to solid and dissolved phases
can be evaluated using Pourbaix diagrams. Here how to generate the
Pourbaix diagram for SrTiO3:

.. literalinclude:: SrTiO3_pourbaix.py

.. image:: SrTiO3_pourbaix.png

Here how to plot the energy differences for all (oxides: 10,
oxynitrides: 7, oxyfluorides: 3) the candidate material and the most
stable experimental known solid and dissolved phases at pH = 7 and for
a potential between -1 and 2 V:

.. literalinclude:: candidates_pourbaix.py

.. image:: WS_pourbaix.png