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A model LEPS potential has extended to describe the interaction ofgas-phase methane molecule with the (100) face of a nickel crystal, in whichCH_4 is approximately considered as a two-body system (CH_3 and H). The po-tential function surface predicts a early barrier with height of 0. 57eV for theactivated dissociation of CH_4 on Ni(100). But the dynamical study provides anactivation energy of 0. 527eV. The dynamical results show that both transla-tional and vibrational energies can facilitate the dissociative chemisorption ofCH_4 on nickel. In addition, the quantum tunneling calculations report that theinitial thermal sticking probability ln S(T, V) decreases linearly with the in-crease of 1/T without any turning point. At 500K, S(T, V) is obtained of5. 4 × 10~(-6) supporting the molecular beam experimental results of Hamza andMadix.
A model LEPS potential has extended to describe the interaction of gas-phase methane molecule with the (100) face of a nickel crystal, in which CH_4 is approximately considered as a two-body system (CH_3 and H). The po-tential function surface predicts a early barrier with height of 0. 57eV for the activated dissociation of CH_4 on Ni (100). But the dynamical results show that both both transla-tional and vibrational energies can facilitate the dissociative chemisorption of CH_4 on nickel. In addition, the quantum tunneling calculations report that the initial thermal sticking probability ln S (T, V) decreases linearly with the in crease of 1 / T without any turning point. At 500K, S (T, V) is obtained of 5. 4 × 10 ~ (6) supporting the molecular beam experimental results of Hamza and Madix.