Heather Abbott-Lyon - Dissociative chemisorption of methane on Ni(100): Threshold energy from CH4(2n3) eigenstate-resolved sticking measurements

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      Publication Details (including relevant citation   information):

      H.L. Abbott, A. Bukoski, D.F. Kavulak and I.   Harrison. Journal of Chemical Physics, 119, 6407 (2004).

      Abstract:

      A three-parameter microcanonical theory of gas-surface reactivity   is used to model the dissociative sticking of vibrationally   excited methane with two quanta of energy in the nu3   antisymmetric C–H stretch. An apparent threshold energy for C–H   bond cleavage of CH4 incident on Ni(100) of 65 kJ/mol is found,   in quantitative agreement with ab initio quantum chemistry   calculations but 38 kJ/mol less than GGA-DFT calculations.   Successful microcanonical analysis and prediction of recent   thermal equilibrium and various nonequilibrium dissociative   chemisorption experiments for methane on Ni~100! provide no   evidence for mode-specific reactivity.

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