Please use this identifier to cite or link to this item: http://dx.doi.org/10.14279/depositonce-5320
Main Title: A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)](+)
Author(s): Lakuntza, O.
Matxain, J. M.
Ruiperez, F.
Besora, M.
Maseras, F.
Ugalde, Jesus M.
Schlangen, M.
Schwarz, Helmut
Type: Article
Language Code: en
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(CH3), 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.
URI: http://depositonce.tu-berlin.de/handle/11303/5700
http://dx.doi.org/10.14279/depositonce-5320
Issue Date: 2012
Date Available: 29-Jun-2016
DDC Class: 540 Chemie und zugeordnete Wissenschaften
Sponsor/Funder: DFG, EXC 314, Unifying Concepts in Catalysis
Usage rights: Terms of German Copyright Law
Journal Title: Physical chemistry, chemical physics
Publisher: Royal Society of Chemistry
Publisher Place: Cambridge
Volume: 14
Issue: 26
Publisher DOI: 10.1039/c2cp23502a
Page Start: 9306
Page End: 9310
EISSN: 1463-9076
Notes: Dieser Beitrag ist mit Zustimmung des Rechteinhabers aufgrund einer (DFG geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
Appears in Collections:Technische Universität Berlin » Fakultäten & Zentralinstitute » Fakultät 2 Mathematik und Naturwissenschaften » Institut für Chemie » Publications

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