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Updated: May 25, 2026

Protocol for Measuring the Thermal Properties of a Supercooled Synthetic Sand-water-gas-methane Hydrate Sample
Published on: March 21, 2016
A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare
O Lakuntza1, J M Matxain, F Ruipérez
1Kimika Fakultatea, Euskal Herriko Unibertsitatea, and Donostia International Physics Center, P.K. 1072, 20080 Donostia, Euskadi, Spain.
Abstract:
A detailed computational study on the reaction mechanisms of the thermal activation of methane by the bare complex [Ni(H)(OH)](+) has been conducted. The experimentally observed reaction features, i.e. the ligand exchange Ni(H) → Ni(CH(3)), the H/D scrambling between the incoming methane and the hydrido ligand of the nickel complex, the spectator-like behavior of the OH ligand, and the relatively moderate reaction efficiency of 6% relative to the collision rate of the ion/molecule reaction, can be explained by considering three competing mechanisms, and a satisfactory agreement between experiment and theory has been found.
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