The gas-phase catalytic formation of H2 by cations

We study the catalytic formation of H2 by CH 3 + using high levels of theory. The first step involves the addition of an H atom to form CH 4 + . The second H addition reaction yields CH 5 + , which has the form CH 3 + – H 2 . Both of these reactions are exothermic and have no reaction barriers. The final step is the loss of H2, which has no barrier in excess of the reaction energy. Because the reaction of CH 4 + – H is significantly more exothermic than the loss of H2 from CH 5 + is endothermic, the loss of H2 will not be a bottleneck to the catalytic formation of H2.