Abstract
This study introduces a novel Fe3@MoS2 catalyst for the direct deoxygenation of phenol, key to lignin’s catalytic conversion into aromatic hydrocarbon bio-oil. Through density functional theory (DFT) calculations, we have dissected the electron transfer and activation barrier for the CO bond’s direct cleavage over the Fe3 cluster. A pivotal activation mechanism was uncovered, characterized by the formation and occupation of d-π* orbitals, which facilitates electron transfer from Fe3′s d orbital to phenol’s CO π* orbital. This enhanced catalytic activity is revealed to stem from the spin polarization and the reduced oxidation state of the Fe3 cluster, as corroborated by DOS and Bader charge analysis. Moreover, the study compares the performance of Fe3@MoS2 with that of heterogeneous active sites, such as 3Fe@MoS2 and Fe-3@MoS2, and finds that the homogeneous active site of Fe3@MoS2 is more favorable for phenol DDO in terms of both kinetic and thermodynamic aspects.
Published Version
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