Dissociative chemisorption of H2 on Ni surfaces: Dependence on incident angles and rovibrational states

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Abstract
Using an effective medium plus two‐body representation for the interaction potential and the GLE‐ghost atom formulation for the dynamical simulation, we show that the dissociative chemisorption probability S0, increases with increasing vibrational energy, but decreases with increasing rotational energy for the H2/Ni system. At translational energies less than 0.4 eV, S0 at high incident polar angle is smaller than the value predicted by normal energy scaling. For the Ni(110) surface, S0 varies between two azimuthal incident directions: one parallel and one perpendicular to the troughs of the (110) face. The difference increases with increasing incident polar angle of the gas molecule. The physical mechanisms underlying these results are discussed.