4.5 Article

Mechanism of dibenzofuran hydrodeoxygenation on the Ni (111) surface

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Article Chemistry, Applied

Mechanism of Dibenzofuran Hydrodeoxygenation on the Surface of Pt (111): A DFT Study

Xing-Bao Wang et al.

Summary: This study investigates the mechanism of dibenzofuran hydrodeoxygenation on the Pt(111) surface using density functional theory calculations. The results show that the five-membered-ring opening of tetrahydrodibenzofuran is easier than that of hexahydrodibenzofuran, leading to the formation of 2-cyclohexylphenol through a nonconsecutive hydrogenation pathway and multiple radical species. The investigation suggests that the target product bicyclohexane is most likely formed through a radical intermediate during the hydrodeoxygenation of dibenzofuran on the Pt(111) surface, providing valuable theoretical guidance for designing new catalysts in coal to liquid hydrodeoxygenation.

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