surfinpy.wulff

The module required for the generation of wulff plots. An explanation of theory can be found here <theory.html>

surfinpy.wulff.calculate_surface_energy(stoich, data, SE, adsorbant, thermochem, T, P, coverage=None)[source]

Calculate the surface energy at a specific temperature and pressure.

Parameters:
  • stoich (dictionary) – information about the stoichiometric surface
  • data (list) – list of dictionaries containing information on the “adsorbed” surfaces
  • SE (float) – surface energy of the stoichiomteric surface
  • adsorbant (float) – dft energy of adsorbing species
  • coverage (array like (default None)) – Numpy array containing the different coverages of adsorbant.
  • thermochem (array like) – Numpy array containing thermochemcial data downloaded from NIST_JANAF for the adsorbing species.
  • T (float) – Temperature to calculate surface energy
  • P (float) – Pressure to calculate the surface energy
  • coverage – Coverage of adsorbed specied on the surface.
Returns:

SEs – surface energies for each surface at T/P
Return type:

array like
surfinpy.wulff.temperature_correction(T, thermochem, adsorbant)[source]

Make the energy of the adsorbing species a temperature dependent term by scaling it with experimental data.

Parameters:
  • T (int) – Temperature to scale the energy to
  • thermochem (array like) – nist_janaf table
  • adsorbant (float) – DFT energy of adsorbant
Returns:

adsorbant – Scaled energy of adsorbant
Return type:

float