The enthalpy of surface species can be specified to be dependent on surface coverage by
entering a block of data starting with HFCOV within a block of
thermodynamics data that is being specified for surface species. Coverage-dependent
coefficients are a subset of the thermodynamic data, and are specified at the end of the
surface thermodynamic data input. The linear coverage-dependent coefficients are explicitly
specified under the HFCOV block, as shown below. The required input for
each line consists of the species (species_name) whose enthalpy is
dependent on the second mentioned species coverage (species_name), and
the coverage-dependent coefficient. The coverage-dependent coefficients must be specified in
units of Kelvin.
Species_name j Species_name m c j,m
Figure 2.4: HFCOV Thermodynamic Auxiliary Keyword Example
THERMO O(S) C 0H 0O 1AG 1S 0300.00 5000.00 1000.00 1 0.02542059E+02-0.02755061E-03-0.03102803E-07 0.04551067E-10-0.04368051E-14 2 0.02923080E+06 0.04920308E+02 0.02946428E+02-0.16381665E+02 0.02421031E-04 3 -0.16028431E-08 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 C2H4(S) C 2H 4O 0AG 1S 0298.00 5998.00 1298.00 1 0.68302018E+01 0.10144574E-01-0.34419787E-05 0.52897660E-09-0.30353490E-13 2 -0.98191467E+04-0.14816284E+02-0.40212793E+00 0.23298220E-01-0.80872187E-05 3 -0.25065598E-08 0.15984527E-11-0.71721868E+04 0.24925868E+02 4 Cl(S) C 0H 0Cl 1AG 1S 0298.00 5998.00 1298.00 1 0.68302018E+01 0.10144574E-01-0.34419787E-05 0.52897660E-09-0.30353490E-13 2 -0.98191467E+04-0.14816284E+02-0.40212793E+00 0.23298220E-01-0.80872187E-05 3 -0.25065598E-08 0.15984527E-11-0.71721868E+04 0.24925868E+02 4 HFCOV ! UNITS ARE KELVIN (ENTHALPY UNITS/GAS CONSTANT) O(S) O(S) 17966.784 O(S) C2H4(S) -1811.777 O(S) Cl(S) 1409.160 C2H4(S) Cl(S) -4932.058 END END