Insights on alkylidene formation on Mo2C: A potential overlap between direct deoxygenation and olefin metathesis

Martínez, Biel; Viñes, Francesc; McBreen, Peter H.; Illas, Francesc

doi:10.1016/j.jcat.2020.11.037

“…The Mo 2 C catalyst outperformed a tungsten carbide (WC) system with respect to yield of completely deoxygenated products, such as benzene. Indeed, Siaj et al 31 found acetaldehyde to dissociate selectively from the carbonyl bond over β-Mo 2 C surface in their experiments whose mechanism was explained by Martínez et al 32 Moreira et al 18 studied the efficacy of a Mo 2 C catalysts, supported again on carbon nanofiber, during the HDO of guaiacol, with phenol and cresol observed as the main products; the formation of phenol is proposed to have been initiated by the demethylation of guaiacol.…”

Section: Introductionmentioning

confidence: 99%

Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study

Agrawal

¹

,

Roldán

²

,

Kishore

³

et al. 2022

Catal. Sci. Technol.

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“…The Mo 2 C catalyst outperformed a tungsten carbide (WC) system with respect to yield of completely deoxygenated products, such as benzene. Indeed, Siaj et al 31 found acetaldehyde to dissociate selectively from the carbonyl bond over β-Mo 2 C surface in their experiments, with the mechanism explained subsequently by Martínez et al 32 Moreira et al 18 studied the efficacy of a Mo 2 C catalysts, supported again on carbon nanofiber, during the HDO of guaiacol, with phenol and cresol observed as the main products; the formation of phenol is proposed to have been initiated by the demethylation of guaiacol.…”

Section: Introductionmentioning

confidence: 90%

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

Agrawal

¹

,

Roldán

²

,

Kishore

³

et al. 2021

Preprint

0

View full text Add to dashboard Cite

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier of 112 kJ/mol. Subsequently, the dehydroxylation of the phenol, which has a rate-determining activation barrier of 145 kJ/mol, will lead to the formation of benzene, with an overall reaction energy for conversion from guaiacol of -91 kJ/mol (i.e. exothermic).

show abstract

“…The Mo 2 C catalyst outperformed a tungsten carbide (WC) system with respect to yield of completely deoxygenated products, such as benzene. Indeed, Siaj et al 31 found acetaldehyde to dissociate selectively from the carbonyl bond over β-Mo 2 C surface in their experiments, with the mechanism explained subsequently by Martínez et al 32 Moreira et al 18 studied the efficacy of a Mo 2 C catalysts, supported again on carbon nanofiber, during the HDO of guaiacol, with phenol and cresol observed as the main products; the formation of phenol is proposed to have been initiated by the demethylation of guaiacol.…”

Section: Introductionmentioning

confidence: 90%

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

Agrawal

¹

,

Roldán

²

,

Kishore

³

et al. 2021

Preprint

0

View full text Add to dashboard Cite

The hydrodeoxygenation of guaiacol is modelled over a (100) β-Mo2C surface using density functional theory and microkinetic simulations. The thermochemistry of the process shows that the demethoxylation of the guaiacol, to form phenol, will be the initial steps, with a reaction energy of 29 kJ/mol (i.e. endothermic) and a highest activation barrier of 112 kJ/mol. Subsequently, the dehydroxylation of the phenol, which has a rate-determining activation barrier of 145 kJ/mol, will lead to the formation of benzene, with an overall reaction energy for conversion from guaiacol of -91 kJ/mol (i.e. exothermic).

show abstract

Insights on alkylidene formation on Mo2C: A potential overlap between direct deoxygenation and olefin metathesis

Cited by 6 publications

References 91 publications

Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study

Hydrodeoxygenation of guaiacol over orthorhombic molybdenum carbide: a DFT and microkinetic study

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

Hydrodeoxygenation of Guaiacol Over Orthorhombic Molybdenum Carbide: A DFT and Microkinetic Study

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