Benzyloxybenzene Research Articles

Pyrolysis behaviors of two coal-related model compounds on a fixed-bed reactor

The bibenzyl (BB) and benzyloxybenzene (BOB) were selected as coal-related model compounds, and their pyrolysis behaviors between 500°C and 700°C were investigated on a fixed-bed reactor. The pyrolysis products were analyzed by gas chromatography–mass spectrometer (GC–MS) and gas chromatography (GC), and the bond dissociation energy (BDE) was calculated with density functional theory (DFT) methods at B3LYP/6-31G (d) level. The results showed that the conversion in pyrolysis of BOB was higher than that of BB. The pyrolysis product distributions and BDE calculation indicate that Caliphatic–Caliphatic bond dissociation is the primary step for BB pyrolysis, while Caliphatic–O bond dissociation is the primary step for BOB pyrolysis. The differences in pyrolysis behaviors between BB and BOB indicate that the existence of oxygen atom will reduce the BDE thus being preferentially dissociated under pyrolysis. The initial radicals should be stabilized by some more reactive radicals, which lead to higher liquid yield.

Alkanolysis simulation of lignite-related model compounds using density functional theory

Benzyloxybenzene (BOB), phenethoxybenzene (PEB), oxydibenzene (ODB), and anisole were selected as lignite-related model compounds (LRMCs). Theoretical simulation on the LRMC alkanolysis was conducted to understand the mechanism for lignite alkanolysis using density functional theory in terms of bond order, transition state (TS), charge distribution of TS, bond length, and activation energy (AE). The alkanolysis includes nucleophilic attack of the oxygen atom in an alkanol on the carbon atom in the oxygen-containing bridged bond (OCBB) of a LRMC, hydrogen transfer from OH in the alkanol to oxygen atom in the OCBB, and subsequent cleavage of the OCBB. According to the calculated AE, under the same conditions, the reactivities of the LRMCs toward alkanolysis decrease in the order: BOB>anisole>PEB>ODB; for the same LRMC, ethanolysis proceeds much easier than methanolysis. The rate constant of BOB ethanolysis is ten times more than that of BOB methanolysis at the same temperature.

Reassessment of zeolite and molecular sieve framework infrared vibrations

The phenyl ethyl ether (PEE) and benzyloxybenzene (BOB) were selected as coal-related model compounds, and their catalytic pyrolysis behaviors in the presence of Ni-modified HZSM-5 zeolite were studied in a fixed-bed reactor. Nickel was introduced on HZSM-5 zeolite by wet impregnation. The catalysts were characterized by XRD, FT-IR, H2-TPR and NH3-TPD, and the effect of hydrogen reduction pretreatment on the catalytic performance was studied. NiO/HZSM-5 can significantly improve the yield of phenols in the liquid phase products of the two model compounds. Compared with Ni/HZSM-5, NiO/HZSM-5 exhibits superior pyrolysis conversion of PEE.