DFT Study of the Ethane Dehydrogenation Reaction on the Pt2⊥gra Catalyst Surface

The results demonstrate that the initial dehydrogenation energy barrier of C2H6 on the Pt2⊥gra surface is only 0.65 eV, which is significantly lower than that of the single-atom catalyst Pt@gra (1.04 eV).

Bader charge analysis reveals significant charge transfer between Pt and the graphene support. Furthermore, the d-band center is significantly upshifted from −4.38 to −2.87 eV, which enhances the metal-carbon and metal-hydrogen bonding in the transition state, thereby lowering the initial energy barrier for the C-H bond activation of ethane. The reaction path analysis shows that the main pathways for C2H6 dehydrogenation on the Pt2⊥gra surface are C2H6*→C2H5*+H* and C2H5*→C2H4*+H*, with energy barriers of 0.65 eV and 0.81 eV, respectively, and C2H4* tends to desorb rather than undergo further cracking.