Untitled

Roldán-Rojas, J. Homero; Diaz-real, R.

doi:10.1023/a:1024515008708

Cited by 3 publications

(1 citation statement)

References 4 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…A batch reactor microkinetic model was then employed using an inhouse code. [26,30,31] This model makes three main assumptions: (1) each site on the surface is identical; (2) the species adsorb randomly; and (3) adsorbates do not interact laterally once bound to the surface, which can be accounted for by keeping the surface coverage low. The rates of adsorption (r ads ) and their respective rate constants (k ads ) were calculated using the Hertz-Knudsen equations (Eqs.…”

Section: Microkinetic Modellingmentioning

confidence: 99%

First‐Principles Microkinetic Study of the Catalytic Hydrodeoxygenation of Guaiacol on Transition Metal Surfaces

Morteo‐Flores,

Quayle,

Salom‐Català

et al. 2023

ChemCatChem

View full text Add to dashboard Cite

The mechanism behind the hydrodeoxygenation (HDO) of guaiacol on Co(0001), Ni(111), Cu(111), Pd(111) and Pt(111) surfaces was investigated by constructing a microkinetic model from spin‐polarized density functional theory (DFT) calculations. We report that the most energetically favorable pathway for this process is the demethylation of guaiacol to catechol over Ni, which exhibits highly desirable deoxygenation and hydrogenation kinetics at industrial temperatures. Guaiacol readily undergoes hydrogenation over Pt(111) and Pd(111), but the products exhibit slow desorption from the surfaces at standard operation temperatures. Furthermore, the deoxygenation pathway is hindered by the high energy barrier associated with the scission of the Calkyl−O bond.

show abstract

Section: Microkinetic Modellingmentioning

confidence: 99%