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Coal structure is very complicated. The ratio of various functional groups in coal may be studied by existing analysis techniques, but the connections of these functional groups are still mostly unknown. In this work we assume that the most stable position for a certain group could be the most plausible position for that group in the coal structure, then with the help of Density Functional Theory...
NiS2//MoS2 catalysts with different Ni/Mo molar ratios were prepared by two-step hydrothermal method, i.e., MoS2 was firstly synthesized and then NiS2 was prepared and deposited on the surface of MoS2. The resultant catalysts were characterized by XRD, XPS, TEM, SEM, N2 physisorption and their activities were tested using the hydrodeoxygenation of p-cresol as a probe. The results showed that separated...
Co–Mo–S catalysts were synthesized by a facile hydrothermal synthesis and their activities were tested in the hydrodeoxygenation (HDO) of p-cresol, hydrodesulfurization (HDS) of benzothiophene, and simultaneous HDO of p-cresol and HDS of benzothiophene. When Co/Mo mole ratio in Co–Mo–S was adjusted to 0.3, the catalyst presented a flower-like morphology and exhibited high HDO and HDS activity, which...
The alkylation of isobutane/isobutene to produce alkylate was investigated in the presence of Brønsted–Lewis acidic ionic liquids (ILs). The results show that the IL (3-sulfonic acid)-propyltriethylammonium chlorozincinate [HO3SC3NEt3]Cl-ZnCl2 (molar fraction of ZnCl2, x=0.83) was an efficient catalyst for the alkylation reaction. The conversion of isobutene was about 100% and the selectivity for...
The homolytic bond dissociation enthalpies (BDE) of various bonds (CH, CC, CO, and OH) for coal based model compounds that are representative of the functionalities present in coal were computed by using a double-hybrid method mPW2PLYP. The BDE for CH, CC, CO, OH cover a range from 111.4 to 81.2kcal/mol, 114.1 to 62.8kcal/mol, 107.6 to 52.6kcal/mol, and 111.2 to 86.6kcal/mol, respectively. The so-called...
The catalytic cracking of rubber seed oil (RSO) to produce liquid hydrocarbon fuels using USY (ultrastable Y zeolite) as a heterogeneous catalyst has been studied. Under the optimum cracking conditions of RSO 10g, m(USY)/m(RSO)=1:50, and 420°C for 90min, the yield of liquid product reached 75.6%, and the chemical composition and properties of the liquid fuel were similar to those of gasoline-based...
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