Application of transition state theory to desorption from solid surfaces: Ammonia on Ni(111)

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Abstract
We have used transition state theory to derive analytical expressions for the rates of desorption of atoms and molecules (diatomic as well as polyatomic) from solid surfaces. Realistic forms for the three dimensional adsorbate‐surface interaction potentials are employed, including surface corrugation. Using potential parameters from a combination of experiment and ab initio calculations we have applied the rate expressions to evaluate the temperature programmed desorption spectra of NH3 from Ni(111). Comparing these curves to the experimental spectra leads to a bond energy of D0=21.0–3.7Θ kcal/mol, where Θ is the fraction of saturation coverage.