The gas-phase catalytic formation of H2 by cations

We study the catalytic formation of H-2 by CH3+ using high levels of theory. The first step involves the addition of an H atom to form CH4+. The second H addition reaction yields CH5+, which has the form CH3+-H-2. Both of these reactions are exothermic and have no reaction barriers. The final step is the loss of H-2, which has no barrier in excess of the reaction energy. Because the reaction of CH4+-H is significantly more exothermic than the loss of H-2 from CH5+ is endothermic, the loss of H-2 will not be a bottleneck to the catalytic formation of H-2. (C) 2008 Elsevier B.V. All rights reserved.