The Reactive Sites of Methane Activation: A Comparison of IrC3+ with PtC3+ |
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| Authors: | Zizhuang Liu Hechen Wu Wei Li Xiaonan Wu |
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| Institution: | 1.Department of Chemistry, Fudan University, Shanghai 200433, China; (Z.L.); (H.W.);2.School of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Huilongguan, Beijing 102206, China; |
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| Abstract: | The activation reactions of methane mediated by metal carbide ions MC3+ (M = Ir and Pt) were comparatively studied at room temperature using the techniques of mass spectrometry in conjunction with theoretical calculations. MC3+ (M = Ir and Pt) ions reacted with CH4 at room temperature forming MC2H2+/C2H2 and MC4H2+/H2 as the major products for both systems. Besides that, PtC3+ could abstract a hydrogen atom from CH4 to generate PtC3H+/CH3, while IrC3+ could not. Quantum chemical calculations showed that the MC3+ (M = Ir and Pt) ions have a linear M-C-C-C structure. The first C–H activation took place on the Ir atom for IrC3+. The terminal carbon atom was the reactive site for the first C–H bond activation of PtC3+, which was beneficial to generate PtC3H+/CH3. The orbitals of the different metal influence the selection of the reactive sites for methane activation, which results in the different reaction channels. This study investigates the molecular-level mechanisms of the reactive sites of methane activation. |
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| Keywords: | mthane activation mass spectrometry quantum chemical calculation ractive site |
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