Remarkable cleavage of molecular hydrogen without the use of metallic catalysts: a theoretical investigation

Abstract

High level abinitio molecular orbital calculations show that molecular hydrogen can be cleaved by the 1,3-dimethylimidazolidin-2-yl cation in the presence of a base such as NH3 or HCOO- with quite a modest barrier, in a reaction that models the non-metallic hydrogenase from methanogenic archaea.