Abstract
A first-principles full-dimensional model for dissociation on Ni(100) is derived using a reaction path formulation. Vibrational excitation of the methane is found to significantly enhance reactivity when the molecule undergoes transitions to the ground or lower-energy vibrational states with the excess energy converted into motion along the reaction path. The vibration has the largest efficacy for promoting reaction, with the efficacy smaller, but significant.
- Received 29 March 2010
DOI:https://doi.org/10.1103/PhysRevB.81.233408
©2010 American Physical Society