2026-10-11T16:38:01Z https://www.scidb.cn/oai

10.57760/sciencedb.011eq 2026-09-03T11:51:23Z

2026-09-03 DFT Study of the Ethane Dehydrogenation Reaction on the Pt2⊥gra Catalyst Surface doi:10.57760/sciencedb.011eq en  Based on density functional theory (DFT), the microscopic reaction mechanism of C2H6 dehydrogenation catalyzed by Pt dimer vertically anchored on both sides of graphene vacancy (Pt2⊥gra) was systematically investigated in this study. 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. Molecular dynamics simulations at 600 ℃ confirm that the catalyst possesses good thermal stability. This study elucidates the microscopic mechanism of ethane dehydrogenation catalyzed by Pt2⊥gra and provides a theoretical reference for the design of new catalysts. ethane; dehydrogenation; DFT; graphene Wang Wannan Geng Rui Ren Ruipeng EMBARGO https://creativecommons.org/licenses/by-nc-nd/4.0/ dataset Science Data Bank