revised description

Author: seth.porter

input/thermo/libraries/surfaceThermoPt111_covdep.py

@@ -1,36 +1,23 @@
 #!/usr/bin/env python
 # encoding: utf-8
 
-
-name = "SurfaceThermoPt111"
-shortDesc = u"Surface adsorbates on Pt(111)"
+name = "SurfaceThermoPt111_covdep"
+shortDesc = u"Surface adsorbates on Pt(111) with coverage-dependent thermo"
 longDesc = u"""
-Surface species adsorbed on Pt(111). The thermochemistry of all adsorbates with
-up to 2 heavy atoms was calculated by Katrin Blondal at Brown University around
-2018, based on DFT calculations by Jelena Jelic at KIT. See
-https://doi.org/10.1021/acs.iecr.9b01464 for the details on the computational
-methods as well as the results. This database was extended with DFT
-calculations for larger adsorbates by Bjarne Kreitz (Brown University). The
-computational methods for the extension are explained in detail in
-https://doi.org/10.1021/acscatal.2c03378. If you use this database in your
-work, please cite the publications mentioned above. 
-Note: X indicates a bond to the surface. It is always on the left hand site of
-an atom that is bonded to the surface e.g. XCCH2 it means that C is bonded to
-the surface. If the X is on the right hand side and at the end of a label, it
-means that this species is physisorbed. 
+Surface species adsorbed on Pt(111) with coverage-dependent thermo. The thermochemical
+properties of the adsorbates are the same as in surfaceThermoPt111.py with the addition of polynomials 
+for the coverage-dependent enthalpy of formation of entropy. 
 
--Updated by Kirk Badger at Brown University in 2026. All existing species are
-now computed with a consistant set of DFT settings in Quantum espresso. Many
-new nitrogen containing species are added. There are now 74 nitrogen
-containing adsorbates with up to 5 heavy atoms. The reference species used
-have changed to: *O, *CO, *NO, *H, *. Silbaugh and Campbell have reported the
+Details for the enthalpies of formation:
+All species are computed with a consistent set of DFT settings in Quantum Espresso. 
+The reference species used are: *O, *CO, *NO, *H, *. Silbaugh and Campbell have reported the
 heats of formation for these adsorbates with respect to elements in their
 standard state at 298 K in https://doi.org/10.1021/acs.jpcc.6b06154. We apply
 atomic corrections to get these heats of formation with respect to elements in
 their standard state at 0 K as descibed by Ruscic and Bross in
 https://www.sciencedirect.com/science/chapter/bookseries/abs/pii/B9780444640871000012
 We also correct the heat of formation ot the measured coverage down to 1/9 ML
-for *O and *CO, and assume the heat of formation of a bare slab is 0. Our
+for *O and *CO, and assume the heat of formation of a bare Pt(111) slab is 0. Our
 heats of formation at 0 K are:
     "XCO": -230.9,
     "XH": -32.7,
@@ -45,6 +32,18 @@
 C. Franklin Goldsmith's thermo_kinetics_scripts repository in the
 new_workflow folder:
 https://github.com/franklingoldsmith/thermo_kinetics_scripts/tree/main/new_workflow
+
+Details for the notation:
+Note: X indicates a bond to the surface. It is always on the left hand site of
+an atom that is bonded to the surface e.g. XCO it means that C is bonded to
+the surface. If the X is on the right hand side and at the end of a label, it
+means that this species is physisorbed. 
+
+Details for the coverage effects:
+Coverage-dependent corrections to the enthalpy of formation and entropy are described
+by polynomial models as a function of adsorbate surface coverage, following the approach
+of Bae et al. (https://pubs.acs.org/doi/10.1021/acs.jcim.4c02167).
+The order in the coefficients is: [(1st order), (2nd order), (3rd order)]
 """
 
 entry(