Adsorption and C-C bond cleavage of benzene on hematite α-Fe₂O₃ surfaces: a DFT mechanistic study.

ABSTRACT: Reforming tar molecules into smaller gaseous molecules has been a critical challenge for biomass energy utilization. Hematite (α-Fe₂O₃) has been demonstrated as an effective catalyst for the catalytic reforming of tar, nevertheless, the detailed mechanism of α-Fe₂O₃ catalyzed tar reforming remains unclear. In this work, we apply the density functional theory method to investigate this problem. Specifically, we study both (0001) and (01[Formula: see text]2) surface structures of α-Fe₂O₃ and then use the structures to investigate the adsorption and C-C bond cleavage of benzene on these surfaces. Our results show that the dominant interactions between benzene and a single Fe-terminated (0001) surface are van der Waals forces, y

SUBMITTER: Huang YM 

PROVIDER: S-EPMC11438884 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature