diff --git a/input/thermo/libraries/surfaceThermoCovDepPt111.py b/input/thermo/libraries/surfaceThermoCovDepPt111.py new file mode 100644 index 0000000000..1d58ad9f38 --- /dev/null +++ b/input/thermo/libraries/surfaceThermoCovDepPt111.py @@ -0,0 +1,76 @@ +name = "Coverage Dependent Thermo for Pt(111)" +shortDesc = u"thermo with coverage dependence for Pt(111) surface species" +longDesc = u""" +COX coverage dependence as calculated by Jongyoon Bae, Bjarne Kreitz, Andrew A. Peterson, and C. Franklin Goldsmith +Journal of Chemical Information and Modeling 2025 65 (7), 3461-3476 +DOI: 10.1021/acs.jcim.4c02167 +Polynomial coeffients taken from global minimum Pt Table S3. See Supplemental Material. +""" + + +entry( + index = 1, + label = "X", + molecule = +""" +1 X u0 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0,0,0,0,0,0.0,0.0], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.0,0,0,0,0,0.0,0.0], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""library value for a vacant surface site""", + longDesc = u"""Zeros, by definition.""", + metal = "Pt", + facet = "111", +) + + +entry( + index = 2, + label = "XCO", + molecule = +""" +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +""", + thermo=NASA( + polynomials=[ + NASAPolynomial(coeffs=[1.42895000E+00, 1.40374509E-02, -2.21178920E-05, 1.78659581E-08, -5.71478802E-12, + -3.45688484E+04, -7.78265517E+00], Tmin=(298.0, 'K'), Tmax=(1000.0, 'K')), + NASAPolynomial(coeffs=[5.48656312E+00, -1.68118543E-03, 3.09030310E-06, -1.71186643E-09, 3.15864598E-13, + -3.54815495E+04, -2.76788365E+01], Tmin=(1000.0, 'K'), Tmax=(2000.0, 'K')), + ], + Tmin=(298.0, 'K'), + Tmax=(2000.0, 'K'), + thermo_coverage_dependence = { + """ + 1 C u0 p0 {2,D} {3,D} + 2 O u0 p2 {1,D} + 3 X u0 p0 {1,D} + """: { + 'model': 'polynomial', + 'enthalpy-coefficients': [(0.312, 'eV/molecule'), (-0.323, 'eV/molecule'), (0.890, 'eV/molecule')], + 'entropy-coefficients': [(1.11e-4, 'eV/(molecule*K)'), (-6.48e-5, 'eV/(molecule*K)'), (-1.63e-4, 'eV/(molecule*K)')] + } + }, + ), + longDesc=u"""Calculated by Bjarne Kreitz at Brown University using statistical mechanics (file: ThermoPt111.py). + Based on DFT calculations by Bjarne Kreitz from Brown University. DFT calculations were performed with Quantum Espresso + using PAW pseudopotentials and the BEEF-vdW functional for an optimized 3x3 supercell (1/9ML coverage) + following the procedure outlined by Blondal et al (DOI:10.1021/acs.iecr.9b01464). The following settings were applied: + kpoints=(5x5x1), 4 layers (2 bottom layers fixed), ecutwfc=60 Ry, smearing='mazari-vanderbilt', mixing_mode='local-TF', + fmax=2.5e-2. DFT binding energy: -1.415 eV. + COX coverage dependence calculated by Jongyoon Bae, Bjarne Kreitz, Andrew A. Peterson, and C. Franklin Goldsmith + Journal of Chemical Information and Modeling 2025 65 (7), 3461-3476 + DOI: 10.1021/acs.jcim.4c02167 + Polynomial coeffients taken from global minimum Pt Table S3. See Supplemental Material. + """, + metal="Pt", + facet="111", +)