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On the Activation of Methane and Carbon Dioxide by [HTaO] + and [TaOH] + in the Gas Phase: A Mechanistic Study
Author(s) -
Firouzbakht Marjan,
Rijs Nicole J.,
GonzálezNavarrete Patricio,
Schlangen Maria,
Kaupp Martin,
Schwarz Helmut
Publication year - 2016
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201601339
Subject(s) - methane , carbon dioxide , chemistry , mass spectrometry , gas phase , carbon fibers , electrospray ionization , phase (matter) , analytical chemistry (journal) , organic chemistry , materials science , chromatography , composite number , composite material
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 H 2 , the activation of CO 2 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.