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

Wang, Xing-Bao; Xie, Zi-Zheng; Guo, Liang; Du, Zhenyi; Li, Wenying

doi:10.1016/j.cattod.2020.04.044

Cited by 11 publications

(4 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof function (PBE) was selected in this study. The calculation parameters were similar to those used in the previous research (see Supporting Information 3 ) 51 .…”

Section: Methodsmentioning

confidence: 99%

Intermetallic PdZn nanoparticles catalyze the continuous-flow hydrogenation of alkynols to cis-enols

et al. 2021

Self Cite

View full text Add to dashboard Cite

Designing highly active and stable lead-free palladium-based catalysts without introducing surfactants and stabilizers is vital for large-scale and high-efficiency manufacturing of cis-enols via continuous-flow semi-hydrogenation of alkynols. Herein, we report an intermetallic PdZn/ZnO catalyst, designed by using the coupling strategy of strong electrostatic adsorption and reactive metal-support interaction, which can be used as a credible alternative to the commercial PdAg/Al2O3 and Lindlar catalysts. Intermetallic PdZn nanoparticles with electron-poor active sites on a Pd/ZnO catalyst significantly boost the thermodynamic selectivity with respect to the mechanistic selectivity and therefore enhance the selectivity towards cis-enols. Based on in situ diffuse reflectance infrared Fourier-transform spectra as well as simulations, we identify that the preferential adsorption of alkynol over enol on PdZn nanoparticles suppresses the over-hydrogenation of enols. These results suggest the application of fine surface engineering technology in oxide-supported metal (particles) could tune the ensemble and ligand effects of metallic active sites and achieve directional hydrogenation in fine chemical synthesis.

show abstract

Section: Methodsmentioning

confidence: 99%

Intermetallic PdZn nanoparticles catalyze the continuous-flow hydrogenation of alkynols to cis-enols

et al. 2021

Self Cite

View full text Add to dashboard Cite

show abstract

“…Further, the hydrogenation of CO of CHCHO gives 2-cyclohexyl cyclohexanol (CHCHOH). The removal of oxygen from the completely hydrogenated intermediate CHCHOH proceeds via dehydration to give cyclohexenecyclohexane (CHCHE), which on hydrogenation results in bicyclohexane (BCH) and its isomer (isobicyclohexane). , Wang et al investigated the HDO of DBF on Pt(111) using the quantum chemical DFT method. They reported that the ring opening and hydrogenation of the THDBF and HHDBF are competitive, and thus, temperature and H 2 partial pressure determine the product distribution.…”

Section: Hydrodeoxygenation Of Model Oxygenatesmentioning

confidence: 99%

“…Further, they found that the ring-opening reaction is endothermic, and therefore, an increase in temperature promotes the breaking of the C–O bond. Moreover, the deoxygenation reaction is unfavorable at high H 2 partial pressure; thus, at relatively low pressure, deoxygenation of CHCHOH dominates hydrogenation and produces BCH Partial hydrogenation pathway: In this, the oxygen atom is removed from the partially hydrogenated DBF.…”

Section: Hydrodeoxygenation Of Model Oxygenatesmentioning

confidence: 99%

See 1 more Smart Citation

Catalytic Hydrodeoxygenation of Lignin-Derived Oxygenates: Catalysis, Mechanism, and Effect of Process Conditions

2021

View full text Add to dashboard Cite

The high oxygen content of pyrolysis bio-oil with many organic functional groups in it limits its direct application as a blendstock. The upgradation of biomass-derived oxygenates into renewable fuels and value-added chemicals via catalytic hydrodeoxygenation (HDO) has received considerable attention in recent years. This review focuses on HDO of key model compound oxygenates, which sets the ground to propose the overall reaction mechanism of HDO of bio-oils. Catalysts play a vital role in HDO, and its design poses many challenges because of different reactions involved such as hydrogenolysis, hydrogenation, decarbonylation, and dehydration occurring simultaneously at different catalyst-active sites. The main objective here is to present a comprehensive introduction to the reaction mechanism involved in the HDO of bio-oil model oxygenates. For this, a thorough discussion of different reaction pathways taking place during the HDO of five model oxygenates, viz., anisole, guaiacol, eugenol, vanillin, and dibenzofuran, is presented. The model compounds are selected to provide a good description of the HDO of lignin-derived compounds present in bio-oils. Particular emphasis is placed on the effect of the catalyst, temperature, hydrogen partial pressure, and solvent employed on the product distribution. This review will aid not just in understanding the interrelations between the nature of the catalyst, HDO mechanism, and product distribution but will also provide thoughtful directions for the applications of HDO in real bio-oil upgradation.

show abstract

Catalytic hydrodeoxygenation of pyrolysis bio-oil to jet fuel: A review

Luo,

Zhu,

Miao

et al. 2024

Front. Energy

View full text Add to dashboard Cite

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

Cited by 11 publications

References 33 publications

Intermetallic PdZn nanoparticles catalyze the continuous-flow hydrogenation of alkynols to cis-enols

Intermetallic PdZn nanoparticles catalyze the continuous-flow hydrogenation of alkynols to cis-enols

Catalytic Hydrodeoxygenation of Lignin-Derived Oxygenates: Catalysis, Mechanism, and Effect of Process Conditions

Catalytic hydrodeoxygenation of pyrolysis bio-oil to jet fuel: A review

Contact Info

Product

Resources

About