@article {49084,
	title = {Hydrogenation of furfural to tetrahydrofurfuryl alcohol over nickel-supported on organoclay catalyst},
	journal = {Applied Catalysis A-General},
	volume = {674},
	year = {2024},
	month = {MAR },
	pages = {119621},
	type = {Article},
	abstract = {<p>
	Nickel supported on organoclay prepared by the impregnation method provides excellent catalytic activity for the hydrogenation of furfural to tetrahydrofurfuryl alcohol. The relative amount of metal and acidic sites influences the hydrogenation reaction. Additionally, by varying the temperature and the H-2 pressure, we can regulate the interaction of furfural with the active sites. And this may decide the fate of the reaction whether it will undergo a two-step hydrogenation to form tetrahydrofurfuryl alcohol or a rearrangement reaction to form cyclopentanone/cyclopentanol. Water was found to be the best solvent for the selective formation of tetrahydrofurfuryl alcohol. Even though alcohols inhibited rearrangement reaction, the hydrogenation of furfural was more selective towards furfuryl alcohol. Ni/O-clay30A under the optimum conditions of 120 degrees C, 4.0 MPa, and in 1 h offered complete conversion of furfural to tetrahydrofurfuryl alcohol.</p>
},
	keywords = {furfural, Hydrogenation, Nickel, organoclay, Tetrahydrofurfuryl alcohol},
	issn = {0926-860X},
	doi = {10.1016/j.apcata.2024.119621},
	author = {Kamble, Paresh A. and Vinod, C. P. and Rathod, Virendra K. and Kantam, Mannepalli Lakshmi}
}
@article {49729,
	title = {Facet dependence for solvent-modulated proton-coupled electron transfer in furfural acetalization on Pd nanostructures},
	journal = {Chemical Engineering Journal},
	volume = {514},
	year = {2025},
	month = {JUN},
	pages = {163159},
	type = {Article},
	abstract = {<p>
	Furfural dialkyl acetals prepared via acetalization reaction of furfural and alcohols are promising biofuels. Using defined experiments and density functional theory (DFT) simulations, the structure-dependent activity and selectivity for furfural acetalization reaction in the presence of alcohols (methanol, ethanol, propanol and butanol) as solvents was studied over well-defined supported Pd nanostructures (octahedra (111), cubes (100) and spheres (both (111) and (100)). Pd cubes supported over TiO2 in the presence of ethanol as a solvent (at 303 K and balloon pressure H-2) exhibited 78 \% conversion and 100 \% selectivity for furfural diethyl acetal product in a short time (similar to 180 min). In contrast, Pd octahedra (111) and Pd spheres showed low conversions (18 \% and 6 \%) at the same reaction conditions. Interestingly, when used as a solvent, methanol showed the highest conversion (90 \%) and selectivity (100 \%) for furfural acetalization over Pd cubes. DFT simulations provided mechanistic insight into the reactivity of the two different Pd facets (111) and (100) in the presence of alcohol molecules towards furfural acetalization reaction. A three-step reaction mechanism was proposed for furfural acetalization with alcohols: (i) alcohol hydroxyl-dehydrogenation (ii) hydrogenation of furfural carbonyl oxygen, and (iii) formation of hemiacetal product. For all three steps, Pd (100) exhibited low activation barriers (51.6, 26.7 and 76.2 kJ/mol) compared to Pd (111) surface (78.6, 35.8 and 92.2 kJ/mol) in the presence of ethanol. The activation barriers for the above steps were further reduced to 47.8, 23.9 and 64.6 kJ/mol on Pd (100) in the presence of methanol, explaining the experimental high reactivity aided by methanol. DFT calculations elucidated the role of the hydrogen bonding network between the solvent molecules and adsorbate, enabling proton-coupled electron transfer for accelerated reactions.</p>
},
	keywords = {Acetalization, DFT, facet-dependent reactivity, furfural, Furfural dialkyl acetals, solvent effect},
	issn = {1385-8947},
	doi = {10.1016/j.cej.2025.163159},
	author = {Porwal, Govind and Dandekar, Pallavi and Gorai, Twinkle and Khan, Tuhin Suvra and Haider, M. Ali and Gupta, Shelaka and Vinod, C. P.}
}
