title: On the Activation of Methane and Carbon Dioxide by [HTaO](+) and [TaOH](+) in the Gas Phase: A Mechanistic Study.
abstract: The thermal reactions of [Ta,O,H](+) with methane and carbon dioxide have been investigated experimentally and theoretically by using electrospray ionization mass spectrometry (ESI MS) and density functional theory calculations. Although the activation of methane proceeds by liberation of H2 , the activation of CO2 gives rise to the formation of [OTa(OH)](+) under the elimination of CO. Computational studies of the reactions of methane and carbon dioxide with the two isomers of [Ta,O,H](+) , namely, [HTaO](+) and [Ta(OH)](+) , have been performed to elucidate mechanistic aspects and to explain characteristic reaction patterns.
authors.affiliation: Institut für Chemie, Technische Universtät Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors.forename: Marjan
authors.initials: M
authors.lastname: Firouzbakht
authors.affiliation: Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344, Eggenstein-Leopoldshafen, Germany.
authors.forename: Nicole J
authors.initials: NJ
authors.lastname: Rijs
authors.affiliation: Institut für Chemie, Technische Universtät Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors.forename: Patricio
authors.initials: P
authors.lastname: González-Navarrete
authors.affiliation: Institut für Chemie, Technische Universtät Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors.forename: Maria
authors.initials: M
authors.lastname: Schlangen
authors.affiliation: Institut für Chemie, Technische Universtät Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany. Martin.Kaupp@tu-berlin.de.
authors.forename: Martin
authors.initials: M
authors.lastname: Kaupp
authors.affiliation: Institut für Chemie, Technische Universtät Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany. Helmut.Schwarz@tu-berlin.de.
authors.forename: Helmut
authors.initials: H
authors.lastname: Schwarz
keywords: H2 liberation; bond activation; carbon dioxide; decarbonylation; methane; tantalum