The decomposition of aromatic hydrocarbons during coal pyrolysis in hydrogen plasma: A density functional theory study

Huang, Xiaoyuan; Cheng, Dang-guo; Chen, Fengqiu; Zhan, Xiaoli

doi:10.1016/j.ijhydene.2012.09.006

Cited by 28 publications

(11 citation statements)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It indicates that the product distribution of pyrolysis is kinetically controlled, which is similar to the results of references [26]. Ethylene is the major intermediate for the formation of acetylene [36,37], and lower temperature is favorable for the production of ethylene. In fact, the pyrolysis reaction only takes milliseconds, thus the pyrolysis performance should be significantly influenced by the volatilization efficiency of liquid feedstock.…”

Section: Effect Of Mole Ratio Of H/csupporting

confidence: 82%

Hydropyrolysis of n-Hexane and Toluene to Acetylene in Rotating-Arc Plasma

Zhang

et al. 2017

Energies

View full text Add to dashboard Cite

Thermal plasma pyrolysis is a powerful technology for converting waste or low-value materials to valuable gaseous hydrocarbons. This paper presents for the first time the hydropyrolysis of n-hexane and toluene in a rotating-arc plasma reactor. Effects of the mole ratio of H/C in the feed, power input and magnetic induction were investigated to evaluate the reaction performance. A lower H/C ratio could lead to a lower yield of C 2 H 2 and lower specific energy consumption, and there existed an optimum range of power input for both n-hexane and toluene pyrolysis within the investigated range. The yield of C 2 H 2 in n-hexane and toluene pyrolysis could reach 85% and 68%, respectively, with respective specific energy consumption (SEC) of 13.8 kWh/kg·C 2 H 2 and 19.9 kWh/kg·C 2 H 2 . Compared with the results reported in literature, the rotating-arc plasma process showed higher C 2 H 2 yield and lower energy consumption, which is attributed to the better initial mixing of the reactant with the hot plasma gas and the more uniform temperature distribution.

show abstract

Section: Effect Of Mole Ratio Of H/csupporting

confidence: 82%

Hydropyrolysis of n-Hexane and Toluene to Acetylene in Rotating-Arc Plasma

Zhang

et al. 2017

Energies

View full text Add to dashboard Cite

show abstract

“…The order of the catalytic activity was Ru 5 Cl 7 (10 3 ) 4 Ru 3 Cl 3 (10 2 ) 4 Ru 3 Cl 7 (10 À1 ) 4 Ru 3 (10 À3 ) 4 Ru 3 Cl 9 (10 À4 ). Ru 5 Cl 7 played the most predominant role in converting HCl and C 2 H 2 to VCM both thermodynamically and kinetically 41 with the lowest DG 458K of 0.89 eV and the largest k TST of 10 3 .…”

Section: The Effect Of Chloride Coordination Number On the Reaction Dmentioning

confidence: 99%

Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study

Han

Sun

et al. 2015

Phys. Chem. Chem. Phys.

View full text Add to dashboard Cite

The catalytic mechanism of Ru-based catalysts in the acetylene hydrochlorination reaction has been investigated via the density functional theory (DFT) method. To study the effect of the chlorine coordination number on the catalytic mechanism, Ru3Cl9, Ru3Cl7, Ru5Cl7, Ru3Cl3 and Ru3 clusters were chosen as the catalytic models. Our results show that the energy barrier for acetylene hydrochlorination on Ru3Cl9 was as high as 1.51 eV at 458 K. When the chlorine coordination number decreased, the energy barriers on Ru3Cl7, Ru5Cl7, Ru3Cl3 and Ru3 were 1.29, 0.89, 1.01 and 1.42 eV, respectively. On Ru3Cl9, the H and Cl atoms of HCl were simultaneously added to C2H2 to form C2H3Cl, while the reaction was divided into two steps on Ru3Cl7, Ru3Cl3 and Ru3 clusters. The first step was the addition of H atom of HCl to C2H2 to form C2H3˙, and the second step was the addition of Cl atom to C2H3˙ to form C2H3Cl. The step involving the addition of Cl was the rate-controlling step during the whole reaction. On Ru5Cl7 cluster, there was an additional step before the steps involving the addition of H and Cl: the transfer of H atom from HCl to Ru atom. This step was the rate-controlling step during the reaction of acetylene hydrochlorination on Ru5Cl7 and its energy barrier was the lowest among all the above-mentioned catalytic models. Therefore, the Ru5Cl7 cluster played the most predominant role in acetylene hydrochlorination with the largest reaction rate constant kTST of 10(3).

show abstract

“…This provides evidence implying that the polymerization of naphthalene and anthracene occurs during the thermal decomposition process, and it is promoted by increased temperature. Huang et al 41 employed a density functional theory to study the decomposition pathway of aromatic hydrocarbons during the coal pyrolysis process. It was reported that the hydrogen atoms play an important role in the initiation of benzene decomposition.…”

mentioning

confidence: 99%

Thermal decomposition kinetics of light polycyclic aromatic hydrocarbons as surrogate biomass tar

et al. 2016

View full text Add to dashboard Cite

Thermal decomposition of the two light polycyclic aromatic hydrocarbons (PAHs) naphthalene and anthracene as tar model compounds was investigated with a lab-scale fluidized bed reactor. Pyrolysis kinetics for the four main gaseous products, namely hydrogen, methane, ethylene and propane, were evaluated. Experimental results indicated that naphthalene with two fused benzene rings was easier to be decomposed than anthracene with three fused benzene rings. , respectively. The most probable reaction mechanisms describing the evolution profiles of individual gas components from the pyrolysis of the two PAHs were three-dimensional diffusion for hydrogen, methane, and propane, as well as chemical reaction for ethylene.

show abstract

The decomposition of aromatic hydrocarbons during coal pyrolysis in hydrogen plasma: A density functional theory study

Cited by 28 publications

References 42 publications

Hydropyrolysis of n-Hexane and Toluene to Acetylene in Rotating-Arc Plasma

Hydropyrolysis of n-Hexane and Toluene to Acetylene in Rotating-Arc Plasma

Influence of chlorine coordination number on the catalytic mechanism of ruthenium chloride catalysts in the acetylene hydrochlorination reaction: a DFT study

Thermal decomposition kinetics of light polycyclic aromatic hydrocarbons as surrogate biomass tar

Contact Info

Product

Resources

About