Chen, Lifang; Ye, Jingyun; Yang, Yusen; Yin, Pan; Feng, Haisong; Chen, Chunyuan; Zhang, Xin; Wei, Min; Truhlar, Donald G. published the artcile< Catalytic Conversion Furfuryl Alcohol to Tetrahydrofurfuryl Alcohol and 2-Methylfuran at Terrace, Step, and Corner Sites on Ni>, Formula: C5H10O2, the main research area is nickel catalytic conversion furfuryl alc tetrahydrofurfuryl alc methylfuran.
The surface structures at catalytic sites are critical factors for determining catalytic selectivity. Here, we use periodic d. functional theory and microkinetic modeling to systematically investigate the effect of surface structures on the conversion of furfuryl alc. (FA). We consider nine surface terminations of Ni with various coordination numbers representing terrace, step, and corner sites. We study three reaction paths for FA conversion on various surfaces and find that the surface structure impacts the adsorption configuration and causes significant differences in selectivity. Barrier height anal. shows that terrace sites favor hydrogenation to tetrahydrofurfuryl alc. (THFA), whereas corner sites favor C-OH bond scission to produce 2-methylfuran (2-MF); step sites show similar barriers for the two reactions. We explain this by identifying three characteristics of the reactant adsorption structures that have a significant effect on selectivity, namely, that a shorter distance between the adsorbed hydrogen atom and the C3 carbon of FA favors hydrogenation to produce THFA, and more neg. charge transfer to Oalcohol and a longer C-Oalcohol bond length favor C-Oalcohol bond scission to produce 2-MF. Since the reactions have similar barriers at a step site, microkinetic calculations are employed to calculate the product selectivity on a step site under exptl. conditions. At lower temperatures and higher generalized coordination number (CN), THFA is the most favorable product, while the selectivity to 2-MF is higher at lower CN and at higher temperature This work provides guidance for the rational design catalysts to control the product distribution of FA conversion.
ACS Catalysis published new progress about Adsorption. 97-99-4 belongs to class tetrahydrofurans, and the molecular formula is C5H10O2, Formula: C5H10O2.
Referemce:
Tetrahydrofuran – Wikipedia,
Tetrahydrofuran | (CH2)3CH2O – PubChem