Activation of C-H and C-C bonds of ethane by gas-phase Pt atom: Potential energy surface and reaction mechanism

► The major and minor reaction channels lead to PtC2H4 + H2 and PtCH2 + CH4, respectively. ► For the formation of PtCH2 + CH4, the optimal pathway proceeds through the σ-complex cis-HPtC2H5. ► These results are in reasonable agreement with experimental observation in Pt + C2H6 system.