title: The Origin of the Efficient, Thermal Chemisorption of Methane by the Heteronuclear Metal-Oxide Cluster [Al2TaO5]<sup/>.
abstract: The thermal gas-phase reactions of the closed-shell metal-oxide cluster [Al2TaO5]+with methane have been explored by using FT-ICR mass spectrometry complemented by high-level quantum chemical calculations. Mechanistic aspects have been addressed to reveal the origins of the efficient addition process which results in activating the C-H bond of methane. The [Al2TaO5]+/CH4couple has been compared with several other systems reported previously, and the electronic origins of their rather distinct performances are discussed.
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors: Shaodong
authors: S
authors: Zhou
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.|Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, P.R. China.
authors: Jilai
authors: J
authors: Li
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors: Maria
authors: M
authors: Schlangen
authors: Institut für Chemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623, Berlin, Germany.
authors: Helmut
authors: H
authors: Schwarz
keywords: gas-phase reaction; metal-oxide cluster; methane activation; quantum chemical calculation