441 lines
13 KiB
XML
441 lines
13 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase gas -->
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<phase dim="3" id="gas">
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<elementArray datasrc="elements.xml">H O N</elementArray>
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<speciesArray datasrc="gri30.xml#species_data">H2 H2O N2 O2</speciesArray>
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<state>
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<temperature units="K">1073.15</temperature>
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<pressure units="Pa">101325.0</pressure>
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<moleFractions>H2:0.95, H2O:0.05</moleFractions>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="Mix"/>
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</phase>
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<!-- phase metal -->
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<phase dim="3" id="metal">
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<elementArray datasrc="elements.xml">E</elementArray>
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<speciesArray datasrc="#species_data">electron</speciesArray>
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<state>
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<temperature units="K">1073.15</temperature>
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<moleFractions>electron:1.0</moleFractions>
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</state>
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<thermo model="Metal">
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<density units="kg/m3">9.0</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase oxide_bulk -->
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<phase dim="3" id="oxide_bulk">
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<elementArray datasrc="elements.xml">O E</elementArray>
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<speciesArray datasrc="#species_data">Ox VO**</speciesArray>
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<state>
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<temperature units="K">1073.15</temperature>
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<pressure units="Pa">101325.0</pressure>
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<moleFractions>Ox:0.95 VO**:0.05</moleFractions>
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</state>
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<thermo model="Incompressible">
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<density units="g/cm3">0.7</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase metal_surface -->
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<phase dim="2" id="metal_surface">
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<elementArray datasrc="elements.xml">H O</elementArray>
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<speciesArray datasrc="#species_data">(m) H(m) O(m) OH(m) H2O(m) </speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include max="metal-*" min="metal-*"/>
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</reactionArray>
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<state>
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<temperature units="K">973.0</temperature>
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<coverages>(m):0.5 H(m):0.5</coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2">2.6e-09</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>gas</phaseArray>
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</phase>
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<!-- phase oxide_surface -->
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<phase dim="2" id="oxide_surface">
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<elementArray datasrc="elements.xml">O H E</elementArray>
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<speciesArray datasrc="#species_data">(ox) O''(ox) OH'(ox) H2O(ox)</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include max="oxide-*" min="oxide-*"/>
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</reactionArray>
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<state>
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<temperature units="K">1073.15</temperature>
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<coverages>O''(ox):2.0, (ox):0.0</coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2">2e-09</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>gas oxide_bulk</phaseArray>
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</phase>
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<!-- phase tpb -->
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<phase dim="1" id="tpb">
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<elementArray datasrc="elements.xml">H O</elementArray>
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<speciesArray datasrc="#species_data">(tpb)</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include max="edge-*" min="edge-*"/>
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</reactionArray>
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<state>
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<temperature units="K">1073.15</temperature>
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<coverages>(tpb):1.0 </coverages>
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</state>
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<thermo model="Edge">
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<site_density units="mol/cm">5e-17</site_density>
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</thermo>
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<kinetics model="Edge"/>
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<transport model="None"/>
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<phaseArray>metal metal_surface oxide_surface</phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species electron -->
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<species name="electron">
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<atomArray>E:1 </atomArray>
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<charge>-1</charge>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kcal/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species VO** -->
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<species name="VO**">
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<atomArray/>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species Ox -->
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<species name="Ox">
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<atomArray>E:2 O:1 </atomArray>
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<charge>-2</charge>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-170.0</h0>
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<s0 units="J/K/mol">50.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species (m) -->
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<species name="(m)">
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<atomArray/>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species H(m) -->
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<species name="H(m)">
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<atomArray>H:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-35.0</h0>
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<s0 units="J/mol/K">37.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species O(m) -->
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<species name="O(m)">
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<atomArray>O:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-220.0</h0>
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<s0 units="J/mol/K">37.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species OH(m) -->
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<species name="OH(m)">
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<atomArray>H:1 O:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-198.0</h0>
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<s0 units="J/mol/K">102.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species H2O(m) -->
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<species name="H2O(m)">
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-281.0</h0>
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<s0 units="J/mol/K">123.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species O''(ox) -->
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<species name="O''(ox)">
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<atomArray>E:2 O:1 </atomArray>
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<charge>-2</charge>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-170.0</h0>
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<s0 units="J/K/mol">50.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species OH'(ox) -->
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<species name="OH'(ox)">
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<atomArray>H:1 E:1 O:1 </atomArray>
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<charge>-1</charge>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-220.0</h0>
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<s0 units="J/mol/K">87.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species (ox) -->
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<species name="(ox)">
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<atomArray/>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species H2O(ox) -->
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<species name="H2O(ox)">
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-265.0</h0>
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<s0 units="J/mol/K">98.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species (tpb) -->
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<species name="(tpb)">
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<atomArray/>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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<t0 units="K">298.15</t0>
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<h0 units="J/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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<reactionData id="reaction_data">
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<!-- reaction metal-rxn1 -->
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<reaction reversible="yes" type="surface" id="metal-rxn1">
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<equation>H2 + (m) + (m) [=] H(m) + H(m)</equation>
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<rateCoeff>
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<Arrhenius type="stick" species="H2">
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<A>1.000000E-01</A>
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<b>0</b>
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<E units="kJ/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2:1.0 (m):2</reactants>
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<products>H(m):2.0</products>
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</reaction>
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<!-- reaction metal-rxn2 -->
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<reaction reversible="yes" type="surface" id="metal-rxn2">
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<equation>O2 + (m) + (m) [=] O(m) + O(m)</equation>
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<rateCoeff>
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<Arrhenius type="stick" species="O2">
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<A>1.000000E-01</A>
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<b>0</b>
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<E units="kJ/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>O2:1.0 (m):2</reactants>
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<products>O(m):2.0</products>
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</reaction>
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<!-- reaction metal-rxn3 -->
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<reaction reversible="yes" type="surface" id="metal-rxn3">
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<equation>H2O + (m) [=] H2O(m)</equation>
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<rateCoeff>
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<Arrhenius type="stick" species="H2O">
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<A>1.000000E+00</A>
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<b>0</b>
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<E units="kJ/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2O:1.0 (m):1</reactants>
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<products>H2O(m):1.0</products>
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</reaction>
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<!-- reaction metal-rxn4 -->
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<reaction reversible="yes" type="surface" id="metal-rxn4">
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<equation>H(m) + O(m) [=] OH(m) + (m)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+21</A>
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<b>0</b>
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<E units="kJ/mol">100.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H(m):1.0 O(m):1</reactants>
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<products>OH(m):1.0 (m):1</products>
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</reaction>
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<!-- reaction metal-rxn5 -->
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<reaction reversible="yes" type="surface" id="metal-rxn5">
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<equation>H(m) + OH(m) [=] H2O(m) + (m)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+19</A>
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<b>0</b>
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<E units="kJ/mol">40.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H(m):1.0 OH(m):1</reactants>
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<products>H2O(m):1.0 (m):1</products>
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</reaction>
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<!-- reaction metal-rxn6 -->
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<reaction reversible="yes" type="surface" id="metal-rxn6">
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<equation>OH(m) + OH(m) [=] H2O(m) + O(m)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+20</A>
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<b>0</b>
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<E units="kJ/mol">100.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>OH(m):2.0</reactants>
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<products>H2O(m):1.0 O(m):1</products>
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</reaction>
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<!-- reaction oxide-vac -->
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<reaction reversible="yes" type="surface" id="oxide-vac">
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<equation>(ox) + Ox [=] VO** + O''(ox)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>5.000000E+05</A>
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<b>0.0</b>
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<E units="kJ/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>(ox):1.0 Ox:1</reactants>
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<products>O''(ox):1 VO**:1.0</products>
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</reaction>
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<!-- reaction oxide-water -->
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<reaction reversible="yes" type="surface" id="oxide-water">
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<equation>H2O(ox) [=] H2O + (ox)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+14</A>
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<b>0.0</b>
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<E units="kJ/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2O(ox):1.0</reactants>
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<products>H2O:1.0 (ox):1</products>
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</reaction>
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<!-- reaction oxide-oh -->
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<reaction reversible="yes" type="surface" id="oxide-oh">
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<equation>H2O(ox) + O''(ox) [=] OH'(ox) + OH'(ox)</equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.000000E+13</A>
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<b>0.0</b>
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<E units="kJ/mol">0.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>H2O(ox):1.0 O''(ox):1</reactants>
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<products>OH'(ox):2.0</products>
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</reaction>
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<!-- reaction edge-f2 -->
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<reaction reversible="yes" type="edge" id="edge-f2">
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<equation>H(m) + O''(ox) [=] (m) + electron + OH'(ox)</equation>
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<rateCoeff>
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<electrochem beta="0.5"/>
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<Arrhenius>
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<A>5.000000E+10</A>
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<b>0.0</b>
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<E units="kJ/mol">120.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>O''(ox):1 H(m):1.0</reactants>
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<products>OH'(ox):1 electron:1 (m):1.0</products>
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</reaction>
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<!-- reaction edge-f3 -->
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<reaction reversible="yes" type="edge" id="edge-f3">
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<equation>O(m) + (ox) + 2 electron [=] (m) + O''(ox)</equation>
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<rateCoeff>
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<electrochem beta="0.5"/>
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<Arrhenius>
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<A>5.000000E+10</A>
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<b>0.0</b>
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<E units="kJ/mol">120.000000</E>
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</Arrhenius>
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</rateCoeff>
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<reactants>(ox):1 O(m):1.0 electron:2.0</reactants>
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<products>O''(ox):1 (m):1.0</products>
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</reaction>
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</reactionData>
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</ctml>
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