Dissociative chemisorption of methane on Ni(111)

Abstract

In this thesis we attempt to understand several aspects of the gas-surface physics/chemistry of (a) the dissociative chemisorption of CH4 on the Ni(111) surface and (b) N2 dissociation over the Ru(0001) surface. Apart from their industrial importance, these systems are regarded as prototypes for molecular beam and state-specific spectroscopic experiments. We performed both static DFT and dynamical calculations to understand better: (i) the role of the vibrational normal mode specificity and the collision energy dependence of the CH4 reactivity, (ii) the possible reaction paths and dissociation dynamics of CH4 and N2, (iii) the role of different vibrational and rotational quantum states, (iv) the applicability of the Born-Oppenheimer approximation for N2 dissociation and (v) the applicability of different DFT functionals for these systems.