Ferric sludge derived pyrolyzed-hydrochar supported iron catalysts for catalytic cracking of toluene

Xiao, Yao; Ding, Lu; Leghari, Asma; Hungwe, Douglas; Gao, Ming; Gao, Yunfei; Zhang, Yayun; Chen, Xueli; Wang, Fuchen

doi:10.1016/j.cej.2024.152001

Chemical Engineering Journal

2024

DOI: 10.1016/j.cej.2024.152001

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Ferric sludge derived pyrolyzed-hydrochar supported iron catalysts for catalytic cracking of toluene

Yao Xiao,

Lu Ding,

Asma Leghari

et al.

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2024

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

Huang,

Cheng

2024

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Reforming tar molecules into smaller gaseous molecules has been a critical challenge for biomass energy utilization. Hematite (α-Fe 2 O 3 ) has been demonstrated as an effective catalyst for the catalytic reforming of tar, nevertheless, the detailed mechanism of α-Fe 2 O 3 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 2) surface structures of α-Fe 2 O 3 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, yet benzene could be chemisorbed on the Fe and O co-exposed (01 2) surface via strong C–O interactions. As a result, the (0001) surface is not active towards benzene cleavage, whereas the (01 2) surface can promote the aromatic C–C bond breaking. Furthermore, our calculations indicate that chain-like alkene species and carbonyl species are the two types of potential products that form after the C–C bond cleavage of benzene on the α-Fe 2 O 3 (01 2) surface, with the activation energy of 1.78 eV and 2.62 eV, respectively. In summary, we reveal the importance of co-adsorption on both Fe and O centers and oxidative addition on C–C bond cleavage of aromatic compounds on the α-Fe 2 O 3 surface, which provides novel insights into the mechanisms of tar cracking on oxide catalysts. Supplementary Information The online version contains supplementary material available at 10.1038/s41598-024-73307-w.

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

Huang,

Cheng

2024

Sci Rep

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Ferric sludge derived pyrolyzed-hydrochar supported iron catalysts for catalytic cracking of toluene

Cited by 1 publication

References 53 publications

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

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

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