
<?xml version="1.0"?>
<ctml>
  <validate reactions="yes" species="yes"/>
                   

  <phase dim="2" id="reaction_surface">
    <elementArray datasrc="elements.xml">  Ca C O Fe N </elementArray>
    <speciesArray datasrc="#species_ReactingSurf"> empty_site </speciesArray>
  
    <state>
      <temperature units="K"> 1500.0 </temperature>
      <coverages> empty_site:1.0 </coverages>
    </state>
    <thermo model="Surface">
      <site_density units="mol/cm2"> 3e-09 </site_density>
    </thermo>
    <kinetics model="Interface"/>
    <reactionArray datasrc="#data_StoichRxns"/>

    <transport model="None"/>
    <phaseArray> CaCO3(S) air CaO(S) Fe3O4(S) FeO(S) Fe(S) </phaseArray>
  </phase>


 <!-- species definitions     -->
  <speciesData id="species_ReactingSurf">


    <species name="empty_site">
      <atomArray>  </atomArray>
      <thermo>
        <const_cp Tmax="5000.0" Tmin="100.0">
           <t0 units="K">298.15</t0>
           <h0 units="kJ/mol">0.0</h0>
           <s0 units="J/mol/K">0.0</s0>
           <cp0 units="J/mol/K">0.0</cp0>
        </const_cp>
      </thermo>
    </species>

  </speciesData>

 <reactionData id="data_StoichRxns">

  <!--
       Lumped reaction within the anode turning one phase of LiSi into another
       phase of LiSi, ejecting a Li ion into the molten salt. 
       This may be considered a lumped mechanism because processes probably occur 
       via several smaller steps. The first step is the ejection of Li from one phase
       into an institial Li species in the other phase. Then the Li(i) diffuses through
       that phase to the surface where it loses an electron an then gets ejected into
       salt phase. 
    -->
    <reaction reversible="yes" type="surface" id="0001">
      <equation> CaCO3(S) [=]  CaO(S) + CO2 </equation>
      <rateCoeff>
        <Arrhenius>
           <A>1.0E-5</A>
           <b>0.0</b>
           <E units="kJ/mol"> 20.000000 </E>
        </Arrhenius>
      </rateCoeff>
      <reactants> CaCO3(S):1.0 </reactants>
      <products>  CaO(S):1.0  CO2:1.0  </products>
    </reaction>


  </reactionData>

</ctml>
