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Thermochemistry for surface species needs correction to account for adsorption/desorption #1
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We can approximate Delta H_adsorption by assuming that the 3N-6 internal degrees of freedom for the gas-phase species are conserved, and that the only relevant change is the loss of 3 translational and 3 rotational d.o.f. and the gain of 6 new vibrational modes. |
We have a generic correction (all for nickel):
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The data for these 13 corrections are in: |
Right now we estimate the enthalpy, entropy, and heat capacity of adsorbates by removing them from the surface and them using the gas-phase counterparts. We can still use this approach, but we need to include a correction for the difference between the gas-phase and surface species:
H_adsorbate = H_gas-phase + Delta H_absorption,
where (trivially)
Delta H_adsorption = H_adsorbate - H_gas-phase
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