The potential energy surfaces of N2O2 species: implications for selective catalytic reduction
Abstract
Stationary structures, both minima and transition states, on the potential energy surface of N2O2 have been determined using large basis sets and high levels of theory. Minima have been found at the ab initio [BD(T)] and density functional theory (B3LYP) levels, and transition structures have been located at the latter level. These calculations have allowed reaction pathways to the formation of O2 and N2 to be explored. A likely initial intermediate is a non-cyclic covalently bound dimer with a barrier to formation sufficiently low to suggest that it might be a candidate for a catalytic mechanism. Subsequent steps towards N2 and O2 involve larger barriers, so that substantial catalytic activation would be required for them to be involved in a facile reaction mechanism.