Theoretical Investigation on the Mechanism of Gas Phase Reaction between IrPt+ Ion and Methane Using Ab Initio and DFT Methods

Methane, a major component of natural gas, is the least reactive hydrocarbon and thereforeactivation of methane is of considerable interest. The C-H bond of methane requires highlyreactive reagents for activation, and the catalytic reactions mediated by transition-metalclusters have attracted considerable attention in recent years [1, 2].Experimental studies have shown that methane can be efficiently activated by Pt+ and Ir+ ion,producing PtCH2+ and IrCH2+, respectively [3]. In the present work, we report a theoreticalstudy for the reaction of IrPt+ ion with CH4.