Nitrogen Atom Abstraction of Nitrogen Chemisorbed on W(100) Surface

摘要

We have computed the probability of N2 formation and the partitioning of the reaction exothermic energy of the product N2 molecule in the reaction N(g) + N(ad)/W → N2(g) + W. The N2 formation probability at the on-top sites of the W(100) surface is approximately 0.01 at a gas temperature of 1800 K and surface temperature of 300 K. The total cross-section of N2 formation at the on-top sites of the W(100) surface as a function of the collision energy is significantly smaller than that at the hollow sites of the W(100) surface. The majority of the reaction energy is shared by the vibrational and translational motions of the newly produced N2. The vibrational excitations of the adsorbed nitrogen atom from the ground state to the higher levels 1, 2, and 3, do not significantly alter the energy shared by the product. In addition, strong vibrational excitation in N2 causes population inversion for the vibrational population. The energy transferred to the heat bath is negative, which denotes an energy transfer from the surface to the desorbed product. While the N2 formation probabilities do not depend significantly on the surface temperature (0-1500 K), they depend strongly on the gas temperature, which is consistent with the Eley-Rideal reaction.